- Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows
2024/12/03 by Ajay N. Jain, Ann E. Cleves, Jain, Ajay N. +3 · 10 voices · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Computer Science · Decision Sciences · #Artificial intelligence #Chemistry #Cloud Computing and Resource Management #Computational chemistry #Computer science #Database #Docking (animal) #Machine learning #Molecular dynamics #Protein–ligand docking #Scientific Computing and Data Management #Virtual screening #Workflow #cs.AI #q-bio.BM
- The Essential Roles of Chemistry in High-Throughput Screening Triage
2014/07/01 by Jayme L. Dahlin, Michael A. Walters · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Chemistry · Medicine · #Genetics, Bioinformatics, and Biomedical Research #Computational Drug Discovery Methods #Cell Image Analysis Techniques #Cheminformatics #Drug discovery #Workflow #Context (archaeology) #Computer science #High-throughput screening #Triage #Virtual screening #Data science #Chemistry #Computational biology #Medicine #Biology #Psychiatry
- Recent advances in computer-aided drug design
2009/05/11 by Chao Song, Shen Jean Lim, J. Tong · 1 citation
Computer Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Genetics, Bioinformatics, and Biomedical Research #Protein Structure and Dynamics #Workflow #Virtual screening #Drug discovery #Computer science #Computer-aided #Data science #Selection (genetic algorithm) #Computational biology #Bioinformatics #Artificial intelligence #Database #Biology
- CLIP: Similarity Searching of 3D Databases Using Clique Detection
2003/02/28 by Nicholas P. Rhodes, Peter Willett, Alain Calvet +2 · 2 citations
Computer Science · Chemistry · Biochemistry, Genetics and Molecular Biology · Mathematics · #Computational Drug Discovery Methods #Analytical Chemistry and Chromatography #Protein Structure and Dynamics #Clique #Similarity (geometry) #Computer science #Matching (statistics) #Pharmacophore #Data mining #Virtual screening #Identification (biology) #Algorithm #Theoretical computer science #Pattern recognition (psychology) #Artificial intelligence #Mathematics #Combinatorics #Image (mathematics) #Bioinformatics
- Small Molecule Docking and Scoring
2001/07/13 by Ingo Muegge, Matthias Rarey · 1 citation
Computer Science · Chemistry · Medicine · #Computational Drug Discovery Methods #Docking (animal) #Protein–ligand docking #Virtual screening #Searching the conformational space for docking #Computer science #Computational biology #Artificial intelligence #Drug discovery #Chemistry #Protein structure #Biology #Biochemistry #Medicine