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Author Details

Terry R Stouch
Lexicon Pharmaceuticals
1983
49
20
Andrej Sali (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
33493454Best practices for artificial intelligence in life sciences research.Drug Discov Today2021
30796597The backbone of our chemical computations.J Comput Aided Mol Des2019
31435893How computational chemistry develops: a tribute to Peter Goodford.J Comput Aided Mol Des2019
29397518Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016.J Comput Aided Mol Des2018
30039202Chemistry, information and Frank: a tribute to Frank Brown.J Comput Aided Mol Des2018
28315994Urgency and austerity as drivers of success.J Comput Aided Mol Des2017
27050687Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop.Structure2016
27494215Biological Testing of Organophosphorus-Inactivated Acetylcholinesterase Oxime Reactivators Identified via Virtual Screening.Chem Res Toxicol2016
26428512Introduction to the special issue: Data Part 2: Experimental Data.J Comput Aided Mol Des2015
24443939Exploring the physicochemical properties of oxime-reactivation therapeutics for cyclosarin, sarin, tabun, and VX inactivated acetylcholinesterase.Chem Res Toxicol2014
25589936Discovery and Development of LX7101, a Dual LIM-Kinase and ROCK Inhibitor for the Treatment of Glaucoma.ACS Med Chem Lett2014
22246296The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 years.J Comput Aided Mol Des2012
22249774Looking forward into the next 25 years: the 25th anniversary issue of the Journal of Computer-Aided Molecular Design.J Comput Aided Mol Des2012
21487785A giant's shoulders: a perspective from Professor Norman L. Allinger.J Comput Aided Mol Des2011
21988564An atomic and molecular view of the depth dependence of the free energies of solute transfer from water into lipid bilayers.Mol Pharm2011
21710390In tribute to Corwin Hansch, father of QSAR.J Comput Aided Mol Des2011
21491439Functional group dependence of solute partitioning to various locations within a DOPC bilayer: a comparison of molecular dynamics simulations with experiment.J Pharm Sci2011
20556201Mechanism of Inhibition of Novel Tryptophan Hydroxylase Inhibitors Revealed by Co-crystal Structures and Kinetic Analysis.Curr Chem Genomics2010
19217386Outcome of a workshop on applications of protein models in biomedical research.Structure2009
19894023The big problems don't go away by themselves.J Comput Aided Mol Des2009
20012465A well deserved honor: Yvonne Martin, 2009 recipient of the Herman Skolnik Award.J Comput Aided Mol Des2009
19631532Substituted 3-(4-(1,3,5-triazin-2-yl)-phenyl)-2-aminopropanoic acids as novel tryptophan hydroxylase inhibitors.Bioorg Med Chem Lett2009
19670292Substituent effects on the ionization and partitioning of p-(aminoethyl)phenols and structurally related compounds: electrostatic effects dependent on conformation.J Pharm Sci2009
19836232Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors.Bioorg Med Chem Lett2009
18338227Editorial: special issue on "Evaluation of computational methods".J Comput Aided Mol Des2008
18557609Modulation of peripheral serotonin levels by novel tryptophan hydroxylase inhibitors for the potential treatment of functional gastrointestinal disorders.J Med Chem2008
17502136Potent and selective biphenyl azole inhibitors of adipocyte fatty acid binding protein (aFABP).Bioorg Med Chem Lett2007
17973363Discovery of a tetrazole-based growth hormone secretagogue: 4-(hydroxybutyl)carbamic acid 2-{5-[1-(2-amino-2-methylpropionylamino)-2- benzyloxyethyl]tetrazol-1-yl}ethyl ester (BMS-317180).J Med Chem2007
16610787Synthesis and characterization of 3-arylquinazolinone and 3-arylquinazolinethione derivatives as selective estrogen receptor beta modulators.J Med Chem2006
16759105Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding.J Med Chem2006
16683034Chemical genetics reveals an RGS/G-protein role in the action of a compound.PLoS Genet2006
15081034Synthesis and structure-activity relationship of 3-arylbenzoxazines as selective estrogen receptor beta agonists.Bioorg Med Chem Lett2004
15832502A novel high-throughput pepT1 transporter assay differentiates between substrates and antagonists.Mol Pharm2004
12798389Analysis and optimization of structure-based virtual screening protocols. 2. Examination of docked ligand orientation sampling methodology: mapping a pharmacophore for success.J Mol Graph Model2003
14517908An assessment of protein-ligand binding site polarizability.Biopolymers2003
13677477In silico ADME/Tox: why models fail.J Comput Aided Mol Des2003
11922950Progress in understanding the structure-activity relationships of P-glycoprotein.Adv Drug Deliv Rev2002
9199766Transmembrane helix structure, dynamics, and interactions: multi-nanosecond molecular dynamics simulations.Biophys J1997
8611558Mutational analysis of the endothelin type A receptor (ETA): interactions and model of selective ETA antagonist BMS-182874 with putative ETA receptor binding cavity.Biochemistry1996
8874050Drug-membrane interactions studied by molecular dynamics simulation: size dependence of diffusion.Drug Des Discov1996
7861414Three-dimensional quantitative structure-activity relationships of sulfonamide endothelin inhibitors.J Med Chem1995
8299375Methods of computer-aided drug design and their applications to steroids.Curr Probl Dermatol1993
8254666Affinity and specificity of serine endopeptidase-protein inhibitor interactions. Empirical free energy calculations based on X-ray crystallographic structures.J Mol Biol1993
8251480Solute diffusion in lipid bilayer membranes: an atomic level study by molecular dynamics simulation.Biochemistry1993
3783574Computer-aided studies of the structure-activity relationships between the structure of some steroids and their antiinflammatory activity.J Med Chem1986
3905380Computer-assisted studies of molecular structure and genotoxic activity by pattern recognition techniques.Environ Health Perspect1985
34566198Pattern Recognition Studies of Complex Chromatographic Data Sets.J Res Natl Bur Stand (1977)1985
4044686Computer-assisted studies of molecular structure-biological activity relationships.J Chem Inf Comput Sci1985
6642098Computer-assisted studies of molecular structure and carcinogenic activity.Fundam Appl Toxicol1983
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Collaborators

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The State University of New Jersey
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The State University of New Jersey
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Rensselaer Polytechnic Institute
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University of California San Francisco
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University of California davis
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University of Basel
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Albert Einstein College of Medicine
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Rutgers University
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The Scripps Research Institute, USA The Skaggs Institute for Chemical Biology
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The Francis Crick Institute
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University of California berkeley
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Columbia University Irving Medical Center
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Institute for Bioscience and Biotechnology Research
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Fox Chase Cancer Center
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European Bioinformatics Institute
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Department of Pharmaceutical Chemistry, University of California san francisco
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Institute for Protein Research, Osaka University
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