| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/Habgood17 |
| P356 | DOI | 10.1007/S10822-017-0089-3 |
| P2888 | exact match | https://scigraph.springernature.com/pub.10.1007/s10822-017-0089-3 |
| P698 | PubMed publication ID | 29189937 |
| P2093 | author name string | Matthew Habgood | |
| P2860 | cites work | The Protein Data Bank | Q24515306 |
| Confab - Systematic generation of diverse low-energy conformers | Q28741259 | ||
| Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database | Q30494222 | ||
| Conformer generation with OMEGA: learning from the data set and the analysis of failures | Q30574063 | ||
| Conformational sampling of druglike molecules with MOE and catalyst: implications for pharmacophore modeling and virtual screening | Q33365646 | ||
| Conformational sampling of bioactive molecules: a comparative study | Q33390127 | ||
| Frog2: Efficient 3D conformation ensemble generator for small compounds. | Q33957419 | ||
| Molecular properties that influence the oral bioavailability of drug candidates | Q34130727 | ||
| Knowledge-based libraries for predicting the geometric preferences of druglike molecules. | Q35222735 | ||
| Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation | Q35843566 | ||
| Computational Evaluation of HIV-1 gp120 Conformations of Soluble Trimeric gp140 Structures as Targets for de Novo Docking of First- and Second-Generation Small-Molecule CD4 Mimics | Q36125032 | ||
| Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures | Q39919923 | ||
| Bioactive conformational biasing: a new method for focusing conformational ensembles on bioactive-like conformers | Q39939241 | ||
| Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method | Q40277210 | ||
| First-Principles Molecular Structure Search with a Genetic Algorithm | Q40411093 | ||
| A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity. | Q41808100 | ||
| Generating conformer ensembles using a multiobjective genetic algorithm | Q46984308 | ||
| Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding | Q47680663 | ||
| Macrocycle conformational sampling with MacroModel. | Q51036226 | ||
| Assessing the suitability of the multilevel strategy for the conformational analysis of small ligands. | Q51042256 | ||
| ALFA: automatic ligand flexibility assignment. | Q51125879 | ||
| Freely available conformer generation methods: how good are they? | Q51386173 | ||
| Predicting bioactive conformations and binding modes of macrocycles. | Q51477064 | ||
| Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations. | Q51936967 | ||
| Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins. | Q52132563 | ||
| Can we separate active from inactive conformations? | Q52942162 | ||
| 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 | ||
| Mercury CSD 2.0– new features for the visualization and investigation of crystal structures | Q56161326 | ||
| Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery | Q57125024 | ||
| Toward accurate relative energy predictions of the bioactive conformation of drugs | Q62141627 | ||
| Distinguishing between bioactive and modeled compound conformations through mining of emerging chemical patterns | Q81775740 | ||
| ConfGen: a conformational search method for efficient generation of bioactive conformers | Q84016541 | ||
| Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling | Q86018664 | ||
| Toward Focusing Conformational Ensembles on Bioactive Conformations: A Molecular Mechanics/Quantum Mechanics Study | Q95438043 | ||
| P433 | issue | 12 | |
| P304 | page(s) | 1073-1083 | |
| P577 | publication date | 2017-11-30 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | Bioactive focus in conformational ensembles: a pluralistic approach | |
| P478 | volume | 31 |
| Q89484077 | Conformational ensemble comparison for small molecules in drug discovery | cites work | P2860 |
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