| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/CappelDSD15 |
| P356 | DOI | 10.1007/S10822-014-9813-4 |
| P698 | PubMed publication ID | 25408244 |
| P50 | author | Daniel Cappel | Q53344681 |
| P2093 | author name string | Woody Sherman | |
| Jianxin Duan | |||
| Steven L Dixon | |||
| P2860 | cites work | N2-substituted O6-cyclohexylmethylguanine derivatives: potent inhibitors of cyclin-dependent kinases 1 and 2 | Q24298676 |
| Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors | Q27629414 | ||
| Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa | Q27639166 | ||
| Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-directed Serine Protease Inhibitors | Q27641233 | ||
| Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors | Q27643752 | ||
| Flipped out: structure-guided design of selective pyrazolylpyrrole ERK inhibitors | Q27643818 | ||
| Optimization of piperidyl-ureas as inhibitors of soluble epoxide hydrolase | Q27658514 | ||
| Pharmacophore-based virtual screening | Q28275364 | ||
| Beware of q2! | Q28842863 | ||
| Benchmarking sets for molecular docking | Q29619637 | ||
| Comparison of topological, shape, and docking methods in virtual screening. | Q30362572 | ||
| Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database | Q30494222 | ||
| Boosting virtual screening enrichments with data fusion: coalescing hits from two-dimensional fingerprints, shape, and docking | Q30650320 | ||
| New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures | Q30760495 | ||
| New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching | Q31035059 | ||
| Conformational sampling and energetics of drug-like molecules | Q33465239 | ||
| Elucidating molecular overlays from pairwise alignments using a genetic algorithm | Q33470550 | ||
| Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation | Q33525328 | ||
| Drug-like bioactive structures and conformational coverage with the LigPrep/ConfGen suite: comparison to programs MOE and catalyst | Q33566052 | ||
| Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases | Q33877415 | ||
| Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFbeta receptor kinase (TbetaRI). | Q34279533 | ||
| PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results | Q34584338 | ||
| An extensive and diverse set of molecular overlays for the validation of pharmacophore programs. | Q34659045 | ||
| New methodologies for ligand-based virtual screening | Q36107400 | ||
| MARS: computing three-dimensional alignments for multiple ligands using pairwise similarities | Q38457877 | ||
| Three and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors | Q40768254 | ||
| Selective non-nucleoside HIV-1 reverse transcriptase inhibitors. New 2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-ones and related compounds with anti-HIV-1 activity | Q42278191 | ||
| Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring | Q44001483 | ||
| Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments | Q44012277 | ||
| Aminomethylpyrimidines as novel DPP-IV inhibitors: a 10(5)-fold activity increase by optimization of aromatic substituents | Q44790047 | ||
| pharmACOphore: multiple flexible ligand alignment based on ant colony optimization. | Q44897843 | ||
| The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin | Q47682341 | ||
| Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins | Q47746759 | ||
| Technique for generating three-dimensional alignments of multiple ligands from one-dimensional alignments. | Q51888467 | ||
| Fast and efficient in silico 3D screening: toward maximum computational efficiency of pharmacophore-based and shape-based approaches. | Q51904194 | ||
| Graph-based molecular alignment (GMA). | Q51919220 | ||
| Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem. | Q51922697 | ||
| A distance geometry heuristic for expanding the range of geometries sampled during conformational search. | Q51931403 | ||
| FLEXS: a method for fast flexible ligand superposition. | Q52231957 | ||
| A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists. | Q52402049 | ||
| How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information | Q53348684 | ||
| Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies. | Q53584705 | ||
| Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: capturing interactions with Asp48. | Q53594137 | ||
| LowModeMD--implicit low-mode velocity filtering applied to conformational search of macrocycles and protein loops. | Q54677415 | ||
| Comparison of Shape-Matching and Docking as Virtual Screening Tools | Q56853909 | ||
| Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity | Q72880559 | ||
| PHASE: a novel approach to pharmacophore modeling and 3D database searching | Q79752480 | ||
| Discovery of aminoquinazolines as potent, orally bioavailable inhibitors of Lck: synthesis, SAR, and in vivo anti-inflammatory activity | Q80255970 | ||
| ConfGen: a conformational search method for efficient generation of bioactive conformers | Q84016541 | ||
| Novel method for generating structure-based pharmacophores using energetic analysis | Q84568745 | ||
| Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field | Q86825224 | ||
| P433 | issue | 2 | |
| P921 | main subject | virtual screening | Q4112105 |
| P304 | page(s) | 165-182 | |
| P577 | publication date | 2014-11-19 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling | |
| P478 | volume | 29 |
| Q36804259 | Alignment-independent technique for 3D QSAR analysis |
| Q41947634 | An explicit-solvent conformation search method using open software. |
| Q47391842 | Bioactive focus in conformational ensembles: a pluralistic approach |
| Q60238413 | Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching |
| Q38573079 | NALDB: nucleic acid ligand database for small molecules targeting nucleic acid. |
| Q43068988 | Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? |
| Q95840169 | Structural dynamic studies on identification of EGCG analogues for the inhibition of Human Papillomavirus E7 |
| Q45943046 | Structure-based prediction of ligand-protein interactions on a genome-wide scale. |
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