| scholarly article | Q13442814 |
| P356 | DOI | 10.1007/S00894-015-2681-6 |
| P2888 | exact match | https://scigraph.springernature.com/pub.10.1007/s00894-015-2681-6 |
| P8608 | Fatcat ID | release_qwdfzpgpyjbfdgigcwywk32q5m |
| P698 | PubMed publication ID | 25957658 |
| P5875 | ResearchGate publication ID | 276146483 |
| P50 | author | Jiye Shi | Q41048444 |
| P2093 | author name string | Zhuo Yang | |
| Kaixian Chen | |||
| Weiliang Zhu | |||
| Zhijian Xu | |||
| Yingtao Liu | |||
| Zhaoqiang Chen | |||
| P2860 | cites work | Halogen bonds in biological molecules | Q24559980 |
| DOCK 6: combining techniques to model RNA-small molecule complexes | Q24657524 | ||
| DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases | Q27231136 | ||
| Structure of rat transthyretin (rTTR) complex with thyroxine at 2.5 A resolution: first non-biased insight into thyroxine binding reveals different hormone orientation in two binding sites | Q27633464 | ||
| Directing macromolecular conformation through halogen bonds | Q27644205 | ||
| Halogen bonds form the basis for selective P-TEFb inhibition by DRB | Q27664568 | ||
| Systematic investigation of halogen bonding in protein-ligand interactions | Q27666413 | ||
| Specific CLK Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing | Q27666758 | ||
| Utilization of halogen bond in lead optimization: a case study of rational design of potent phosphodiesterase type 5 (PDE5) inhibitors | Q27670597 | ||
| Halogen bonding at the active sites of human cathepsin L and MEK1 kinase: efficient interactions in different environments | Q27673373 | ||
| Halogen bonding: a paradigm in supramolecular chemistry | Q28207867 | ||
| Development and validation of a genetic algorithm for flexible docking | Q28236574 | ||
| Halogen bonding based recognition processes: a world parallel to hydrogen bonding | Q28250956 | ||
| Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy | Q28251042 | ||
| PMF scoring revisited | Q28265646 | ||
| An overview of halogen bonding | Q28266340 | ||
| AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility | Q29547658 | ||
| A semiempirical free energy force field with charge-based desolvation | Q29614316 | ||
| Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes | Q29616736 | ||
| Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening | Q29617343 | ||
| 3-iodo-4-phenoxypyridinones (IOPY's), a new family of highly potent non-nucleoside inhibitors of HIV-1 reverse transcriptase | Q30884947 | ||
| DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction | Q31007675 | ||
| Halogen atoms in the modern medicinal chemistry: hints for the drug design. | Q33538282 | ||
| A geometric approach to macromolecule-ligand interactions | Q34280176 | ||
| The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures | Q34323005 | ||
| The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure | Q34326042 | ||
| Growth factors essential for self-renewal and expansion of mouse spermatogonial stem cells | Q34364153 | ||
| The PDBbind database: methodologies and updates | Q34424778 | ||
| Further development and validation of empirical scoring functions for structure-based binding affinity prediction | Q34526566 | ||
| Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents | Q36529747 | ||
| Supramolecular synthesis based on a combination of hydrogen- and halogen bonds | Q37297782 | ||
| A medicinal chemist's guide to molecular interactions | Q37719514 | ||
| Drug profiling: knowing where it hits | Q37769933 | ||
| Halogen bonding: a general route in anion recognition and coordination | Q37782010 | ||
| Halogen bonding in halocarbon-protein complexes: a structural survey. | Q37848683 | ||
| Halogen bonding for rational drug design and new drug discovery | Q37998524 | ||
| The next generation of novel low-density lipoprotein cholesterol-lowering agents: proprotein convertase subtilisin/kexin 9 inhibitors | Q38098312 | ||
| Deciphering common failures in molecular docking of ligand-protein complexes. | Q38305525 | ||
| Plugging the explicit σ-holes in molecular docking | Q39499852 | ||
| On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds | Q40286636 | ||
| Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds | Q40296189 | ||
| Halogen Bonds: Benchmarks and Theoretical Analysis. | Q40304328 | ||
| On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors | Q40304519 | ||
| Halogen bonds as orthogonal molecular interactions to hydrogen bonds. | Q42747328 | ||
| Kinase inhibition that hinges on halogen bonds | Q42753970 | ||
| A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline | Q44792268 | ||
| Evidence for C-Cl/C-Br...pi interactions as an important contribution to protein-ligand binding affinity. | Q46084519 | ||
| Expansion of the sigma-hole concept | Q46198303 | ||
| Chemistry. Halogen versus hydrogen | Q46429050 | ||
| Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole | Q46812329 | ||
| Crystal structures for HIV-1 reverse transcriptase in complexes with three pyridinone derivatives: a new class of non-nucleoside inhibitors effective against a broad range of drug-resistant strains | Q46815909 | ||
| Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design | Q46892312 | ||
| Ab initio investigation of the complexes between bromobenzene and several electron donors: some insights into the magnitude and nature of halogen bonding interactions | Q46964600 | ||
| Distinguish protein decoys by using a scoring function based on a new AMBER force field, short molecular dynamics simulations, and the generalized born solvent model | Q47715113 | ||
| Halogen bonding--a novel interaction for rational drug design? | Q48026590 | ||
| Comparative assessment of scoring functions on a diverse test set. | Q48026800 | ||
| Solvent effect on halogen bonding: the case of the I⋯O interaction | Q48122026 | ||
| Multiwfn: a multifunctional wavefunction analyzer. | Q48564792 | ||
| Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors. | Q51047424 | ||
| A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions. | Q51159788 | ||
| Knowledge-based scoring function to predict protein-ligand interactions. | Q52083236 | ||
| A general and fast scoring function for protein-ligand interactions: a simplified potential approach. | Q52222006 | ||
| Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. | Q53678858 | ||
| AMBER empirical potential describes the geometry and energy of noncovalent halogen interactions better than advanced semiempirical quantum mechanical method PM6-DH2X. | Q54525186 | ||
| An iterative knowledge-based scoring function to predict protein-ligand interactions: I. Derivation of interaction potentials. | Q54779771 | ||
| Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model | Q56885205 | ||
| The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun | Q57402104 | ||
| Density Functionals with Broad Applicability in Chemistry | Q57402112 | ||
| Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails | Q57954869 | ||
| Noncovalent interactions in biochemistry | Q58445117 | ||
| Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone | Q58445224 | ||
| Theoretical characterization of single-electron iodine-bond weak interactions in CH3…I-Y(Y = BH2, H, CH3, C2H3, C2H, CN, NC) systems | Q59290479 | ||
| Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities | Q71851460 | ||
| An iterative knowledge-based scoring function to predict protein-ligand interactions: II. Validation of the scoring function | Q80287324 | ||
| LigScore: a novel scoring function for predicting binding affinities | Q81552453 | ||
| Ab initio calculations on halogen-bonded complexes and comparison with density functional methods | Q81827484 | ||
| Energetic effects between halogen bonds and anion-π or lone pair-π interactions: a theoretical study | Q83482200 | ||
| Mutual influence between halogen bonds and cation-π interactions: a theoretical study | Q83640834 | ||
| Molecular mechanical study of halogen bonding in drug discovery | Q84153591 | ||
| Molecular mechanical perspective on halogen bonding | Q84241413 | ||
| The halogen bond: an interim perspective | Q84285958 | ||
| Anion receptors composed of hydrogen- and halogen-bond donor groups: modulating selectivity with combinations of distinct noncovalent interactions | Q84344862 | ||
| Interplay between halogen bonds and π-π stacking interactions: CSD search and theoretical study | Q84402979 | ||
| Halogen bonding: an electrostatically-driven highly directional noncovalent interaction | Q84462689 | ||
| Role of halogen bonds in thyroid hormone receptor selectivity: pharmacophore-based 3D-QSSR studies | Q84797595 | ||
| Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study | Q84977606 | ||
| Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications | Q86157182 | ||
| [Genetic predisposition to dyslipidemia] | Q95544355 | ||
| P433 | issue | 6 | |
| P921 | main subject | quantum mechanics | Q944 |
| P304 | page(s) | 138 | |
| P577 | publication date | 2015-05-10 | |
| P1433 | published in | Journal of Molecular Modeling | Q1709860 |
| P1476 | title | A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions | |
| P478 | volume | 21 |
| Q91912214 | Applying high-performance computing in drug discovery and molecular simulation |
| Q57492456 | Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges |
| Q92999523 | Improved Modeling of Halogenated Ligand-Protein Interactions Using the Drude Polarizable and CHARMM Additive Empirical Force Fields |
| Q37159748 | Repositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassay |
| Q33459415 | Underestimated Halogen Bonds Forming with Protein Backbone in Protein Data Bank |
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