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2003, ISBN 9780849310997, 530
A century after their discovery, phosphonates have become important compounds recognized both for their use as efficient reagents in organic synthesis and for... 
Phosphonates
Book
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2018, Volume 32, Issue 10, p. 1203
Journal Article
Biochemical and Biophysical Research Communications, ISSN 0006-291X, 01/2020
Journal Article
Journal of computer-aided molecular design, 01/2020
All-atom molecular dynamics simulations with stratified alchemical free energy calculations were used to predict the octanol-water partition coefficient... 
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 04/2014, Volume 28, Issue 4, pp. 455 - 462
Several combinations of docking software and scoring functions were evaluated for their ability to predict the binding of a dataset of potential HIV integrase... 
or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Journal of Enzyme Inhibition and Medicinal Chemistry, ISSN 1475-6366, 01/2017, Volume 32, Issue 1, pp. 917 - 919
Beta-Lactamase Database (BLDB) is a comprehensive, manually curated public resource providing up-to-date structural and functional information focused on this... 
Database | beta-lactamase | hydrolytic profile | mutant | antibiotic resistance | CHEMISTRY, MEDICINAL | BIOCHEMISTRY & MOLECULAR BIOLOGY | beta-Lactamases - chemistry | Protein Conformation | beta-Lactamases - metabolism | Databases, Protein | Antibiotics | Drug resistance | Enzymes | Life Sciences | Biomolecules | Biochemistry, Molecular Biology
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2016, Volume 56, Issue 6, p. 996
  The 2014 CSAR Benchmark Exercise was focused on three protein targets: coagulation factor Xa, spleen tyrosine kinase, and bacterial tRNA methyltransferase.... 
Proteins | Coagulation | Ligands | Kinases | Ribonucleic acid--RNA
Journal Article
FEBS Letters, ISSN 0014-5793, 04/2018, Volume 592, Issue 8, pp. 1346 - 1356
Inhibitors of the mitochondrial respiratory chain cytochrome bc1 complex, such as the antimalarial atovaquone and ELQ‐300, and many well‐studied compounds, are... 
complex III | respiratory chain | Qo and Qi site inhibitors
Journal Article
ACS Symposium Series, ISSN 0097-6156, 2017, Volume 1271, pp. 95 - 113
Conference Proceeding
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 12/2019, Volume 33, Issue 12, pp. 1031 - 1043
Using the D3R Grand Challenge 4 dataset containing Beta-secretase 1 (BACE) and Cathepsin S (CatS) inhibitors, we have evaluated the performance of our in-house... 
or physical chemistry | Medicinal Chemistry | Chemical Sciences | Theoretical and
Journal Article
Bioinformatics, ISSN 1367-4803, 06/2017, Volume 33, Issue 11, pp. 1747 - 1749
Ligandbook is a public database and archive for force field parameters of small and drug-like molecules. It is a repository for parameter sets that are part of... 
DYNAMICS SIMULATIONS | SET | DATABASE | BIOTECHNOLOGY & APPLIED MICROBIOLOGY | BIOCHEMICAL RESEARCH METHODS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | PREDICTION | Metadata | Ligands | Software | Molecular Dynamics Simulation | Databases, Factual | or physical chemistry | Modeling and Simulation | Chemical Sciences | Computer Science | Theoretical and | Applications Notes
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 09/2015, Volume 137, Issue 37, pp. 11950 - 11953
Journal Article
Antimicrobial agents and chemotherapy, ISSN 0066-4804, 03/2017, Volume 61, Issue 3
Journal Article
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