| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/Habgood18 |
| P356 | DOI | 10.1007/S10822-018-0132-Z |
| P698 | PubMed publication ID | 29987709 |
| P2093 | author name string | Matthew Habgood | |
| P2860 | cites work | Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding | Q47680663 |
| Discovery of [(2R,5R)-5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidin-1-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone (MK-6096): a dual orexin receptor antagonist with potent sleep-promoting properties. | Q48260151 | ||
| Freely available conformer generation methods: how good are they? | Q51386173 | ||
| Comparison of structure- and ligand-based virtual screening protocols considering hit list complementarity and enrichment factors. | Q51775733 | ||
| Ultrafast shape recognition to search compound databases for similar molecular shapes. | Q51920977 | ||
| Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations. | Q51936967 | ||
| Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding. | Q53163788 | ||
| 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 | ||
| Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery | Q57125024 | ||
| PHASE: a novel approach to pharmacophore modeling and 3D database searching | Q79752480 | ||
| Discovery of a novel series of indoline carbamate and indolinylpyrimidine derivatives as potent GPR119 agonists | Q87254836 | ||
| Toward Focusing Conformational Ensembles on Bioactive Conformations: A Molecular Mechanics/Quantum Mechanics Study | Q95438043 | ||
| KNIME-CDK: Workflow-driven cheminformatics | Q21284307 | ||
| Three-dimensional compound comparison methods and their application in drug discovery | Q26801796 | ||
| Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics | Q27065423 | ||
| The ChEMBL bioactivity database: an update | Q27144224 | ||
| The Cambridge Structural Database | Q28601116 | ||
| Recommendations for evaluation of computational methods | Q28755020 | ||
| What do we know and when do we know it? | Q30481529 | ||
| Conformer generation with OMEGA: learning from the data set and the analysis of failures | Q30574063 | ||
| Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation | Q30657342 | ||
| Conformational sampling of bioactive molecules: a comparative study | Q33390127 | ||
| Measuring similarity between dynamic ensembles of biomolecules | Q33699020 | ||
| ENCORE: Software for Quantitative Ensemble Comparison. | Q35822716 | ||
| MARS: computing three-dimensional alignments for multiple ligands using pairwise similarities | Q38457877 | ||
| Measurement, Interpretation and Use of Free Ligand Solution Conformations in Drug Discovery. | Q38725382 | ||
| Conformation Generation: The State of the Art. | Q39418059 | ||
| Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking | Q42251037 | ||
| 4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening | Q42868907 | ||
| Similarity measures for protein ensembles | Q43211258 | ||
| Bioactive focus in conformational ensembles: a pluralistic approach | Q47391842 | ||
| P433 | issue | 8 | |
| P921 | main subject | drug discovery | Q1418791 |
| P304 | page(s) | 841-852 | |
| P577 | publication date | 2018-07-09 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Conformational ensemble comparison for small molecules in drug discovery | |
| P478 | volume | 32 |
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