| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcc/HueyMOG07 |
| P356 | DOI | 10.1002/JCC.20634 |
| P3181 | OpenCitations bibliographic resource ID | 839823 |
| P698 | PubMed publication ID | 17274016 |
| P5875 | ResearchGate publication ID | 6530671 |
| P50 | author | David Goodsell | Q19878497 |
| Garrett M. Morris | Q51386284 | ||
| P2093 | author name string | Arthur J Olson | |
| Ruth Huey | |||
| P2860 | cites work | Virtual Computational Chemistry Laboratory – Design and Description | Q27136404 |
| P433 | issue | 6 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | force field | Q1341441 |
| P304 | page(s) | 1145-1152 | |
| P577 | publication date | 2007-04-01 | |
| P1433 | published in | Journal of Computational Chemistry | Q3186908 |
| P1476 | title | A semiempirical free energy force field with charge-based desolvation | |
| P478 | volume | 28 |
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| Q33673256 | Identification of small molecule inhibitors of Interleukin-18. |
| Q33911034 | Identification of small-molecule inhibitors of Yersinia pestis Type III secretion system YscN ATPase. |
| Q36287460 | Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking. |
| Q37606398 | Importance of ligand conformational energies in carbohydrate docking: Sorting the wheat from the chaff |
| Q44327186 | Importance of the interaction protein-protein of the CaM-PDE1A and CaM-MLCK complexes in the development of new anti-CaM drugs. |
| Q30370764 | Improving accuracy and efficiency of blind protein-ligand docking by focusing on predicted binding sites. |
| Q39177512 | Improving scoring-docking-screening powers of protein-ligand scoring functions using random forest |
| Q53828370 | In Silico Elucidation and Inhibition Studies of Selected Phytoligands Against Mitogen-Activated Protein Kinases of Protozoan Parasites. |
| Q58984039 | In silico docking studies of non-azadirachtin limonoids against ecdysone receptor of Helicoverpa armigera (Hubner) (Lepidoptera: Noctuidae) |
| Q48252391 | In silico identification of novel and selective monoamine oxidase B inhibitors. |
| Q42010190 | In silico predictive model to determine vector-mediated transport properties for the blood-brain barrier choline transporter |
| Q30381635 | In silico saturation mutagenesis and docking screening for the analysis of protein-ligand interaction: the Endothelial Protein C Receptor case study. |
| Q54578263 | In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database. |
| Q33451579 | In silico selection of RNA aptamers |
| Q52665081 | In silico studies targeting G-protein coupled receptors for drug research against Parkinson's disease. |
| Q35419556 | Inclusion of solvation and entropy in the knowledge-based scoring function for protein-ligand interactions |
| Q92750453 | Increasing the Potential of the Auristatin Cancer-Drug Family by Shifting the Conformational Equilibrium |
| Q39147997 | Influence of glucuronidation and reduction modifications of resveratrol on its biological activities |
| Q27348675 | Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking |
| Q37277390 | Inhibition of Non-flux-Controlling Enzymes Deters Cancer Glycolysis by Accumulation of Regulatory Metabolites of Controlling Steps |
| Q36242811 | Inhibition of bacterial virulence: drug-like molecules targeting the Salmonella enterica PhoP response regulator |
| Q37354484 | Inhibition of rat muscle and liver phosphofructokinases by high doses of ethanol |
| Q42739499 | Inhibitory effect of phthalic Acid on tyrosinase: the mixed-type inhibition and docking simulations |
| Q33452082 | Insight into ligand selectivity in HCV NS5B polymerase: molecular dynamics simulations, free energy decomposition and docking |
| Q54676819 | Insight into residues involved in the structure and function of the breast cancer associated protein human gamma synuclein. |
| Q84382158 | Insight into the binding interactions of CYP450 aromatase inhibitors with their target enzyme: a combined molecular docking and molecular dynamics study |
| Q50866378 | Insight into the binding modes and inhibition mechanisms of adamantyl-based 1,3-disubstituted urea inhibitors in the active site of the human soluble epoxide hydrolase. |
| Q45330213 | Insight into the inhibitory mechanism and binding mode between D77 and HIV-1 integrase by molecular modeling methods |
| Q44508670 | Insights into the binding mode of new N-substituted pyrazoline derivatives to MAO-A: docking and quantum chemical calculations. |
| Q28749567 | Insights into the binding of Phenyltiocarbamide (PTC) agonist to its target human TAS2R38 bitter receptor |
| Q87345890 | Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists |
| Q36526322 | Interaction between the elastin peptide VGVAPG and human elastin binding protein |
| Q28547699 | Interaction of sulforaphane with DNA and RNA |
| Q34093031 | Interaction of the sigma(2) receptor ligand PB28 with the human nucleosome: computational and experimental probes of interaction with the H2A/H2B dimer |
| Q51280967 | Investigating the roles of T224 and T232 in the oxidation of cinnamaldehyde catalyzed by myxobacterial CYP260B1. |
| Q31151838 | Investigation of the interaction between the atypical agonist c[YpwFG] and MOR. |
| Q39236947 | Investigation on the 1,6-naphthyridine motif: discovery and SAR study of 1H-imidazo[4,5-h][1,6]naphthyridin-2(3H)-one-based c-Met kinase inhibitors |
| Q88518698 | Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data? |
| Q34978520 | Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds |
| Q34111448 | Isolation of the detoxification enzyme EgP450 from an oil palm EST library |
| Q90193662 | Key Topics in Molecular Docking for Drug Design |
| Q52322708 | Kinetic and structural studies on the interactions of Torpedo californica acetylcholinesterase with two donepezil-like rigid analogues. |
| Q30380907 | Kinetics of protein adsorption on gold nanoparticle with variable protein structure and nanoparticle size. |
| Q37080996 | LLL-3 inhibits STAT3 activity, suppresses glioblastoma cell growth and prolongs survival in a mouse glioblastoma model |
| Q37053828 | Lessons learned in empirical scoring with smina from the CSAR 2011 benchmarking exercise |
| Q40898209 | Ligand docking and binding site analysis with PyMOL and Autodock/Vina |
| Q34055218 | Ligand-induced modulation of the free-energy landscape of G protein-coupled receptors explored by adaptive biasing techniques |
| Q34025945 | Lucanthone and its derivative hycanthone inhibit apurinic endonuclease-1 (APE1) by direct protein binding |
| Q33726426 | MD-2-mediated ionic interactions between lipid A and TLR4 are essential for receptor activation |
| Q39657289 | MT119, a new planar-structured compound, targets the colchicine site of tubulin arresting mitosis and inhibiting tumor cell proliferation |
| Q50917970 | Mechanism of Mcl-1 Conformational Regulation Upon Small Molecule Binding Revealed by Molecular Dynamic Simulation. |
| Q34575026 | Mechanism-based inactivation of human cytochrome P450 3A4 by two piperazine-containing compounds |
| Q38770144 | Mechanisms of Action of Novel Influenza A/M2 Viroporin Inhibitors Derived from Hexamethylene Amiloride |
| Q28481295 | Mechanisms of loss of functions of human angiogenin variants implicated in amyotrophic lateral sclerosis |
| Q33635614 | Mechanistic insight into ligand binding to G-quadruplex DNA |
| Q33990281 | Mechanistic insights into xenon inhibition of NMDA receptors from MD simulations |
| Q33762330 | Metoclopramide is metabolized by CYP2D6 and is a reversible inhibitor, but not inactivator, of CYP2D6 |
| Q51569815 | Mixed-type inhibition of tyrosinase from Agaricus bisporus by terephthalic acid: computational simulations and kinetics. |
| Q28482395 | Modeling of arylamide helix mimetics in the p53 peptide binding site of hDM2 suggests parallel and anti-parallel conformations are both stable |
| Q37168514 | Modulation of DNA methylation by a sesquiterpene lactone parthenolide |
| Q90062519 | Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors |
| Q50790141 | Molecular Dynamics Simulations to Investigate the Binding Mode of the Natural Product Liphagal with Phosphoinositide 3-Kinase α. |
| Q64884916 | Molecular Modeling of Indeno [1, 2-b] Quinoline-9, 11-Diones as Cytotoxic Agents. |
| Q92563897 | Molecular Simulation Elaborating the Mechanism of 1β-Hydroxy Alantolactone Inhibiting Ubiquitin-Conjugating Enzyme UbcH5s |
| Q33680228 | Molecular analysis and modeling of inactivation of human CYP2D6 by four mechanism based inactivators. |
| Q33777769 | Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition |
| Q47104654 | Molecular docking analysis of aplysin analogs targeting survivin protein |
| Q36532389 | Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase. |
| Q43248352 | Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin |
| Q42023328 | Molecular docking of intercalators and groove-binders to nucleic acids using Autodock and Surflex |
| Q30355053 | Molecular docking studies of marine diterpenes as inhibitors of wild-type and mutants HIV-1 reverse transcriptase. |
| Q59033493 | Molecular docking study of conformational polymorph: building block of crystal chemistry |
| Q28482154 | Molecular dynamics simulation study and hybrid pharmacophore model development in human LTA4H inhibitor design |
| Q38636134 | Molecular insights into Aβ42 protofibril destabilization with a fluorinated compound D744: A molecular dynamics simulation study. |
| Q36010858 | Molecular insights into cold active polygalacturonase enzyme for its potential application in food processing |
| Q36526260 | Molecular interaction studies of HIV-1 matrix protein p17 and heparin: identification of the heparin-binding motif of p17 as a target for the development of multitarget antagonists |
| Q58862097 | Molecular modeling of plant metabolites with anti-Onchocerca activity |
| Q51568879 | Molecular modeling of the interaction between heparan sulfate and cellular growth factors: bringing pieces together. |
| Q55033575 | Molecular modeling studies on series of Btk inhibitors using docking, structure-based 3D-QSAR and molecular dynamics simulation: a combined approach. |
| Q28487002 | Molecular modeling study for inhibition mechanism of human chymase and its application in inhibitor design |
| Q44350539 | Molecular modeling study of the opioid receptor interactions with series of cyclic deltorphin analogues |
| Q33862760 | Molecular recognition of H3/H4 histone tails by the tudor domains of JMJD2A: a comparative molecular dynamics simulations study |
| Q30410858 | Molecular-level simulation of pandemic influenza glycoproteins |
| Q30395658 | Monoamine neurotransmitters as substrates for novel tick sulfotransferases, homology modeling, molecular docking, and enzyme kinetics |
| Q41617618 | Monte Carlo loop refinement and virtual screening of the thyroid-stimulating hormone receptor transmembrane domain |
| Q50222861 | Morphological effect of gold nanoparticles on the adsorption of bovine serum albumin. |
| Q58691705 | Multi-Body Interactions in Molecular Docking Program Devised with Key Water Molecules in Protein Binding Sites |
| Q64250595 | Mutagenesis of α-Conotoxins for Enhancing Activity and Selectivity for Nicotinic Acetylcholine Receptors |
| Q28534627 | Mutational analysis of the binding pockets of the diketo acid inhibitor L-742,001 in the influenza virus PA endonuclease |
| Q34538297 | N-acylethanolamines as novel alcohol dehydrogenase 3 substrates |
| Q92834245 | N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies |
| Q28550232 | Natural Phenolic Inhibitors of Trichothecene Biosynthesis by the Wheat Fungal Pathogen Fusarium culmorum: A Computational Insight into the Structure-Activity Relationship |
| Q44322413 | Natural products as DNA methyltransferase inhibitors: a computer-aided discovery approach |
| Q42153115 | New Test System for Serine/Threonine Protein Kinase Inhibitors Screening: E. coli APHVIII/Pk25 design |
| Q57714456 | New dihydropyridine derivatives: anti-inflammatory, analgesic and docking studies |
| Q52809378 | New potential inhibitors of mTOR: a computational investigation integrating molecular docking, virtual screening and molecular dynamics simulation. |
| Q42562192 | Nicotinic agonist binding site mapped by methionine- and tyrosine-scanning coupled with azidochloropyridinyl photoaffinity labeling |
| Q44860277 | Ningnanmycin inhibits tobacco mosaic virus virulence by binding directly to its coat protein discs |
| Q37359650 | No exit: targeting the budding process to inhibit filovirus replication |
| Q36243553 | Novel Allosteric Pathway of Eg5 Regulation Identified through Multivariate Statistical Analysis of Hydrogen-Exchange Mass Spectrometry (HX-MS) Ligand Screening Data |
| Q38763126 | Novel Anticancer Agents Based on Targeting the Trimer Interface of the PRL Phosphatase |
| Q34402678 | Novel insights of structure-based modeling for RNA-targeted drug discovery |
| Q36756419 | Observation of an unusual electronically distorted semiquinone radical of PCB metabolites in the active site of prostaglandin H synthase-2. |
| Q35228698 | On calculation of the electrostatic potential of a phosphatidylinositol phosphate-containing phosphatidylcholine lipid membrane accounting for membrane dynamics |
| Q61817296 | On identifying collective displacements in apo-proteins that reveal eventual binding pathways |
| Q42659257 | One Size Does Not Fit All: The Limits of Structure-Based Models in Drug Discovery |
| Q28598346 | Open source molecular modeling |
| Q27666766 | Optimization of the In-Silico-Designed Kemp Eliminase KE70 by Computational Design and Directed Evolution |
| Q30366261 | Orientational switching of protein conformation as a function of nanoparticle curvature and their geometrical fitting. |
| Q28751701 | Outcome of a workshop on applications of protein models in biomedical research |
| Q46402829 | Outer membrane cytochromes/flavin interactions in Shewanella spp.-A molecular perspective |
| Q30984731 | Overview of Probing Protein-Ligand Interactions Using NMR. |
| Q38709034 | Oxabicycloheptene Sulfonate Protects Against β-Amyloid-induced Toxicity by Activation of PI3K/Akt and ERK Signaling Pathways Via GPER1 in C6 Cells. |
| Q34593068 | Packaging HIV virion components through dynamic equilibria of a human tRNA synthetase |
| Q37266116 | Paramagnetic nuclear magnetic resonance relaxation and molecular mechanics studies of the chloroperoxidase-indole complex: insights into the mechanism of chloroperoxidase-catalyzed regioselective oxidation of indole |
| Q38704262 | Pharmacophore Mapping Approach for Drug Target Identification: A Chemical Synthesis and in Silico Study on Novel Thiadiazole Compounds |
| Q37695391 | Phenylpyrazolo[1,5-a]quinazolin-5(4H)-one: a suitable scaffold for the development of noncamptothecin topoisomerase I (Top1) inhibitors |
| Q36469823 | Phthalocyanine-peptide conjugates for epidermal growth factor receptor targeting |
| Q92324883 | Physical binding of the tobacco smoke carcinogen NNK diazonium ion to the human tumor suppressor gene TP53 Exon 5 |
| Q37429225 | Plasticity of CYP2B enzymes: structural and solution biophysical methods |
| Q37380059 | Polymer-drug interactions in tyrosine-derived triblock copolymer nanospheres: a computational modeling approach |
| Q60918227 | Potential Anti-Cancer Flavonoids Isolated From Caesalpinia bonduc Young Twigs and Leaves: Molecular Docking and In Silico Studies |
| Q28547020 | Potential Antileukemia Effect and Structural Analyses of SRPK Inhibition by N-(2-(Piperidin-1-yl)-5-(Trifluoromethyl)Phenyl)Isonicotinamide (SRPIN340) |
| Q34827173 | Potentiation of alpha7 nicotinic acetylcholine receptors via an allosteric transmembrane site |
| Q100307293 | Predicting binding sites from unbound versus bound protein structures |
| Q33983328 | Predicting inactive conformations of protein kinases using active structures: conformational selection of type-II inhibitors |
| Q35830284 | Predicting protein interactions by Brownian dynamics simulations |
| Q34669773 | Predicting the accuracy of protein-ligand docking on homology models. |
| Q51372865 | Predicting the impact of mutations on the specific activity of Bacillus thermocatenulatus lipase using a combined approach of docking and molecular dynamics. |
| Q41161072 | Predicting the possibility of two newly isolated phenetheren ring containing compounds from Aristolochia manshuriensis as CDK2 inhibitors |
| Q37002751 | Prediction of protein loop structures using a local move Monte Carlo approach and a grid-based force field |
| Q40809353 | Prediction of protein targets of kinetin using in silico and in vitro methods: a case study on spinach seed germination mechanism |
| Q44646818 | Prediction of the key binding site of odorant-binding protein of Holotrichia oblita Faldermann (Coleoptera: Scarabaeida). |
| Q35847954 | Preliminary Characterization and In Vivo Studies of Structurally Identical (18)F- and (125)I-Labeled Benzyloxybenzenes for PET/SPECT Imaging of β-Amyloid Plaques. |
| Q33579237 | Probing the human estrogen receptor-α binding requirements for phenolic mono- and di-hydroxyl compounds: a combined synthesis, binding and docking study |
| Q36586336 | Probing the steric requirements of the γ-aminobutyric acid aminotransferase active site with fluorinated analogues of vigabatrin |
| Q42173525 | Promising Anti-influenza Properties of Active Constituent of Withania somnifera Ayurvedic Herb in Targeting Neuraminidase of H1N1 Influenza: Computational Study |
| Q30430090 | Propofol binding to the resting state of the gloeobacter violaceus ligand-gated ion channel (GLIC) induces structural changes in the inter- and intrasubunit transmembrane domain (TMD) cavities |
| Q93202753 | Prospects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein-ligand recognition process |
| Q57990955 | Protein Ligand DockingDocking in Drug DiscoveryDrug Discovery |
| Q36470957 | Protein flexibility in virtual screening: the BACE-1 case study |
| Q50583550 | Protein-ligand docking using fitness learning-based artificial bee colony with proximity stimuli. |
| Q36788480 | Protein-ligand docking with multiple flexible side chains |
| Q41883239 | Protein-ligand interaction studies of retinol-binding protein 3 with herbal molecules using AutoDock for the management of Eales' disease |
| Q34802653 | Proteomics analyses of Bacillus subtilis after treatment with plumbagin, a plant-derived naphthoquinone |
| Q30382639 | Rapid Discovery and Structure-Activity Relationships of Pyrazolopyrimidines That Potently Suppress Breast Cancer Cell Growth via SRC Kinase Inhibition with Exceptional Selectivity over ABL Kinase |
| Q39675574 | Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches |
| Q57008825 | Rapid insight into C60 influence on biological functions of proteins |
| Q42609911 | Rational design of small molecule inhibitors targeting the Rac GTPase-p67(phox) signaling axis in inflammation. |
| Q40256995 | Rational discovery of dengue type 2 non-competitive inhibitors. |
| Q36795631 | Rational prediction with molecular dynamics for hit identification |
| Q43648589 | Rationalization and prediction of drug resistant mutations in targets for clinical anti-tubercular drugs |
| Q93015461 | Reaction mechanism of the bioluminescent protein mnemiopsin1 revealed by X-ray crystallography and QM/MM simulations |
| Q36329533 | Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors |
| Q38952944 | Recovery and purification of oligosaccharides from copra meal by recombinant endo-β-mannanase and deciphering molecular mechanism involved and its role as potent therapeutic agent |
| Q40942612 | Refined models of New Delhi metallo-beta-lactamase-1 with inhibitors: an QM/MM modeling study. |
| Q54267917 | Regioselective Acetylation of C21 Hydroxysteroids by the Bacterial Chloramphenicol Acetyltransferase I. |
| Q33710975 | Relating the shape of protein binding sites to binding affinity profiles: is there an association? |
| Q37159748 | Repositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassay |
| Q34570626 | Resin acid conversion with CYP105A1: an enzyme with potential for the production of pharmaceutically relevant diterpenoids |
| Q24608197 | Resveratrol ameliorates aging-related metabolic phenotypes by inhibiting cAMP phosphodiesterases |
| Q28834198 | Revealing the role of oxidation state in interaction between nitro/amino-derived particulate matter and blood proteins |
| Q55093753 | Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds. |
| Q39466509 | Ribonucleotide reductase inhibition by metal complexes of Triapine (3-aminopyridine-2-carboxaldehyde thiosemicarbazone): a combined experimental and theoretical study |
| Q36264705 | Robust scoring functions for protein-ligand interactions with quantum chemical charge models |
| Q47656852 | Role of Solvation in Drug Design as Revealed by the Statistical Mechanics Integral Equation Theory of Liquids |
| Q33890952 | Role of basic residues within or near the predicted transmembrane helix 2 of the human breast cancer resistance protein in drug transport |
| Q46227469 | Role of the active site residues arginine-216 and arginine-237 in the substrate specificity of mammalian D-aspartate oxidase |
| Q36087081 | Rotamer libraries and probabilities of transition between rotamers for the side chains in protein-protein binding |
| Q39188213 | S39, a novel Aurora B kinase inhibitor, shows potent antineoplastic activity in human Hela cervical cancer cell line |
| Q39570456 | SIMONA 1.0: an efficient and versatile framework for stochastic simulations of molecular and nanoscale systems |
| Q37245710 | SLITHER: a web server for generating contiguous conformations of substrate molecules entering into deep active sites of proteins or migrating through channels in membrane transporters |
| Q33878164 | SPA-LN: a scoring function of ligand-nucleic acid interactions via optimizing both specificity and affinity |
| Q52585147 | SPIDR: small-molecule peptide-influenced drug repurposing. |
| Q35749668 | Sampling protein motion and solvent effect during ligand binding |
| Q64007415 | Search for inhibitors of AminoAcyl-tRNA synthases by virtual click chemistry |
| Q37403781 | Secondary anionic phospholipid binding site and gating mechanism in Kir2.1 inward rectifier channels |
| Q34313030 | Selective recognition of parallel and anti-parallel thrombin-binding aptamer G-quadruplexes by different fluorescent dyes |
| Q40424371 | Selenophenes: Introducing a New Element into the Core of Non-Steroidal Estrogen Receptor Ligands |
| Q38720600 | Semi-quantitative models for identifying potent and selective transthyretin amyloidogenesis inhibitors |
| Q38757063 | Serum 5-LOX: a progressive protein marker for breast cancer and new approach for therapeutic target. |
| Q64099097 | Sesquiterpenoids and 2-(2-phenylethyl)chromones respectively acting as α-glucosidase and tyrosinase inhibitors from agarwood of an Aquilaria plant |
| Q64259664 | Shedding Light on the Interaction of Human Anti-Apoptotic Bcl-2 Protein with Ligands through Biophysical and in Silico Studies |
| Q33374550 | Side-chain conformational space analysis (SCSA): a multi conformation-based QSAR approach for modeling and prediction of protein-peptide binding affinities |
| Q37138626 | Simple di- and trivanillates exhibit cytostatic properties toward cancer cells resistant to pro-apoptotic stimuli |
| Q39469198 | Simulation and Comparative Analysis of Different Binding Modes of Non-nucleoside Agonists at the A2A Adenosine Receptor. |
| Q85471713 | Site Specific Interaction Between TiO2 Nanoparticles and Phenanthrimidazole-A First Principles Quantum Mechanical Study |
| Q33931319 | Small molecule inhibitors of SHP2 tyrosine phosphatase discovered by virtual screening |
| Q33684835 | Solution structure and function of YndB, an AHSA1 protein from Bacillus subtilis |
| Q33792568 | Solvent-assisted slow conversion of a dithiazole derivative produces a competitive inhibitor of peptide deformylase |
| Q41694486 | Solving molecular docking problems with multi-objective metaheuristics. |
| Q51009687 | Spectroscopic studies of the supramolecular interactions between uracil and 5-hydroxy-6-methyluracil with bovine serum albumin and its bilirubin complex. |
| Q90567774 | Stabilization of c-KIT G-Quadruplex DNA Structures by the RNA Polymerase I Inhibitors BMH-21 and BA-41 |
| Q90573312 | Standardization of virtual-screening and post-processing protocols relevant to in-silico drug discovery |
| Q27675252 | Structural Basis for Norovirus Inhibition and Fucose Mimicry by Citrate |
| Q41079562 | Structural Basis for the Inverted Repeat Preferences of mariner Transposases. |
| Q27665838 | Structural Underpinnings of Nitrogen Regulation by the Prototypical Nitrogen-Responsive Transcriptional Factor NrpR |
| Q27652576 | Structural and Functional Characterization of the C-Terminal Domain of the Ecdysteroid Phosphate Phosphatase from Bombyx mori Reveals a New Enzymatic Activity † |
| Q27675000 | Structural and Functional Characterization of the Kindlin-1 Pleckstrin Homology Domain |
| Q24298946 | Structural basis for the growth factor activity of human adenosine deaminase ADA2 |
| Q46035638 | Structural basis of the anti-inflammatory activity of quercetin: inhibition of the 5-hydroxytryptamine type 2 receptor. |
| Q39025002 | Structural bioinformatics-based identification of EGFR inhibitor gefitinib as a putative lead compound for BACE. |
| Q51308619 | Structural characterization of CYP260A1 from Sorangium cellulosum to investigate the 1α-hydroxylation of a mineralocorticoid. |
| Q34107164 | Structural determinants of the transient receptor potential 1 (TRPV1) channel activation by phospholipid analogs |
| Q60470924 | Structural evaluation of an alternative Protein A biomimetic ligand for antibody purification |
| Q42796925 | Structural prediction and comparative docking studies of psychrophilic β- Galactosidase with lactose, ONPG and PNPG against its counter parts of mesophilic and thermophilic enzymes |
| Q39923376 | Structural requirements for eszopiclone and zolpidem binding to the gamma-aminobutyric acid type-A (GABAA) receptor are different |
| Q31085777 | Structurally modified curcumin analogs inhibit STAT3 phosphorylation and promote apoptosis of human renal cell carcinoma and melanoma cell lines |
| Q41719113 | Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations. |
| Q24336620 | Structure and function of human DnaJ homologue subfamily a member 1 (DNAJA1) and its relationship to pancreatic cancer |
| Q28488110 | Structure and stability of human telomeric G-quadruplex with preclinical 9-amino acridines |
| Q39747547 | Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2. |
| Q58005447 | Structure-Based Methods for Predicting the Sites and Products of Metabolism |
| Q51029309 | Structure-activity relationships of thiostrepton derivatives: implications for rational drug design. |
| Q43175647 | Structure-based drug design targeting the cell membrane receptor GPBAR1: exploiting the bile acid scaffold towards selective agonism |
| Q37090637 | Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors |
| Q57163250 | Structure-based virtual screening of novel, high-affinity BRD4 inhibitors |
| Q27704860 | Structure-function analysis for the hydroxylation of Δ4 C21-steroids by the myxobacterial CYP260B1 |
| Q42735566 | Structure-function characterization of the human mitochondrial thiamin pyrophosphate transporter (hMTPPT; SLC25A19): Important roles for Ile(33), Ser(34), Asp(37), His(137) and Lys(291). |
| Q41295156 | Studies on Deimmunization of Antileukaemic L-Asparaginase to have Reduced Clinical Immunogenicity--An in silico Approach |
| Q41891252 | Studies on New Delhi Metallo-Beta-Lactamse-1 producing Acinetobacter baumannii isolated from donor swab in a tertiary eye care centre, India and structural analysis of its antibiotic binding interactions |
| Q83299592 | Studies on filarial GST as a target for antifilarial drug development-in silico and in vitro inhibition of filarial GST by substituted 1,4-naphthoquinones |
| Q46778878 | Study on the enantioselectivity inhibition mechanism of acetyl-coenzyme A carboxylase toward haloxyfop by homology modeling and MM-PBSA analysis |
| Q35002484 | Substituted imidazole of 5-fluoro-2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1-piperazinyl]pyrimidine Inactivates cytochrome P450 2D6 by protein adduction |
| Q35728198 | Substrate specificity of bacterial prolyl-tRNA synthetase editing domain is controlled by a tunable hydrophobic pocket |
| Q35213173 | Substrate-mediated fidelity mechanism ensures accurate decoding of proline codons |
| Q100305453 | Superiority of cilostazol among antiplatelet FDA-approved drugs against COVID 19 Mpro and spike protein: Drug repurposing approach |
| Q61811864 | Surface Binding Energy Landscapes Affect Phosphodiesterase Isoform-Specific Inhibitor Selectivity |
| Q27136894 | SwissParam: A fast force field generation tool for small organic molecules |
| Q39687568 | Synthesis and antiproliferative activities against Hep-G2 of salicylanide derivatives: potent inhibitors of the epidermal growth factor receptor (EGFR) tyrosine kinase |
| Q42556925 | Synthesis and biological evaluation of CTP synthetase inhibitors as potential agents for the treatment of African trypanosomiasis |
| Q90094399 | Synthesis and biological evaluation of a series of 2-(((5-akly/aryl-1H-pyrazol-3-yl)methyl)thio)-5-alkyl-6-(cyclohexylmethyl)-pyrimidin-4(3H)-ones as potential HIV-1 inhibitors |
| Q38707248 | Synthesis and biological evaluation of largazole zinc-binding group analogs |
| Q33358371 | Synthesis and gene silencing properties of siRNAs containing terminal amide linkages |
| Q90579374 | Synthesis, Characterization, DNA Binding, Anticancer, and Molecular Docking Studies of Novel Imidazolium-Based Ionic Liquids with Fluorinated Phenylacetamide Tethers |
| Q40109825 | Synthesis, biological evaluation, and molecular modeling of 3,5-substituted-N1-phenyl-N4,N4-di-n-butylsulfanilamides as antikinetoplastid antimicrotubule agents |
| Q50949459 | Synthesis, characterization, in silico ADMET prediction, and protein binding analysis of a novel zinc(II) Schiff-base complex: Application of multi-spectroscopic and computational techniques. |
| Q39410784 | Synthesis, evaluation and molecular modeling of cyclic tetrapeptide histone deacetylase inhibitors as anticancer agents |
| Q57013055 | Synthesis, molecular modeling, and in vitro screening of monoamine oxidase inhibitory activities of some novel hydrazone derivatives |
| Q60301637 | Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA) |
| Q45746714 | Synthetic polyamines as potential amine oxidase inhibitors: a preliminary study |
| Q48641496 | TLR4 Signaling Pathway Modulators as Potential Therapeutics in Inflammation and Sepsis. |
| Q39512241 | Target Flexibility in RNA-Ligand Docking Modeled by Elastic Potential Grids |
| Q37240137 | Target flexibility: an emerging consideration in drug discovery and design |
| Q33856208 | Target-specific support vector machine scoring in structure-based virtual screening: computational validation, in vitro testing in kinases, and effects on lung cancer cell proliferation |
| Q39326983 | Targeted inhibition of cell-surface serine protease Hepsin blocks prostate cancer bone metastasis |
| Q35125616 | Targeting colon cancer stem cells using a new curcumin analogue, GO-Y030. |
| Q37326984 | Targeting of the epidermal growth factor receptor with mesoporphyrin IX-peptide conjugates |
| Q33574021 | Targeting the dimerization of epidermal growth factor receptors with small-molecule inhibitors |
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