Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database - Hawkins, Paul C. D; Skillman, A. Geoffrey; Warren, Gregory L; Ellingson, Benjamin A; Stahl, Matthew T (Journal of chemical information and modeling, 2010)
Keywords: Algorithms; Analytical, structural and metabolic biochemistry; Biological and medical sciences; Chemistry; Comparative analysis; Computational Chemistry; Crystallography; Databases, Protein; Exact sciences and technology; Fundamental and applied biological sciences. Psychology; General and physical chemistry; General aspects, investigation methods; General pharmacology; General. Nomenclature, chemical documentation, computer chemistry; Ligands; Medical sciences; Molecular Conformation; Molecules; Pharmacology. Drug treatments; Physicochemical properties. Structure-activity relationships; Proteins; Rotation; Small Molecule Libraries - chemistry; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Validation; Enumeration; Pharmaceutical technology; Knowledge base; Experimental study; Crystallography; Modeling; Protein; Computational chemistry; Screening; Database; Metric; Molecular biology; Sampling; Reliability; Bioinformatics; Protein structure; Torsion; Conformation