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Characterization of Chemical Libraries for Luciferase Inhibitory Activity

Journal of medicinal chemistry, 2008-04, Vol.51 (8), p.2372-2386

2008

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Recent applications of computational methods to allosteric drug discovery

Frontiers in molecular biosciences, 2023-01, Vol.9, p.1070328-1070328

2023

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Development of a Simple Electron Transfer and Polarization Model and Its Application to Biological Systems

Journal of chemical theory and computation, 2017-01, Vol.13 (1), p.329-339

Diller, David J

2017

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VSViewer3D: A Tool for Interactive Data Mining of Three-Dimensional Virtual Screening Data

Journal of chemical information and modeling, 2014-12, Vol.54 (12), p.3446-3452

2014

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Rational, computer-enabled peptide drug design: principles, methods, applications and future directions

Future medicinal chemistry, 2015-01, Vol.7 (16), p.2173-2193

2015

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PeptideNavigator: An interactive tool for exploring large and complex data sets generated during peptide-based drug design projects

Computers in biology and medicine, 2018-01, Vol.92, p.176-187

2018

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Rigorous Computational and Experimental Investigations on MDM2/MDMX-Targeted Linear and Macrocyclic Peptides

Molecules (Basel, Switzerland), 2019-12, Vol.24 (24), p.4586

2019

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Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches

Journal of chemical information and modeling, 2010-06, Vol.50 (6), p.1123-1133

2010

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High throughput docking for library design and library prioritization

Proteins, structure, function, and bioinformatics, 2001-05, Vol.43 (2), p.113-124

2001

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Avalanche for shape and feature-based virtual screening with 3D alignment

Journal of computer-aided molecular design, 2015-11, Vol.29 (11), p.1015-1024

2015

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Identification and initial optimization of inhibitors of Clostridium difficile (C. difficile) toxin B (TcdB)

Bioorganic & medicinal chemistry letters, 2018-02, Vol.28 (4), p.756-761

2018

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Improved Naïve Bayesian Modeling of Numerical Data for Absorption, Distribution, Metabolism and Excretion (ADME) Property Prediction

Journal of chemical information and modeling, 2006-09, Vol.46 (5), p.1945-1956

2006

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Kinases, Homology Models, and High Throughput Docking

Journal of medicinal chemistry, 2003-10, Vol.46 (22), p.4638-4647

2003

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A combined cheminformatic and bioinformatic approach to address the proteolytic stability challenge in peptide-based drug discovery

Biopolymers, 2015-11, Vol.104 (6), p.775-789

2015

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Computational alanine scanning with linear scaling semiempirical quantum mechanical methods

Proteins, structure, function, and bioinformatics, 2010-08, Vol.78 (10), p.2329-2337

2010

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Discovery and characterization of triaminotriazine aniline amides as highly selective p38 kinase inhibitors

The Journal of pharmacology and experimental therapeutics, 2006-08, Vol.318 (2), p.495-502

2006

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In Silico hERG Modeling: Challenges and Progress

Current computer-aided drug design, 2009-06, Vol.5 (2), p.106-121

Diller, David

2009

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Deriving Knowledge through Data Mining High-Throughput Screening Data

Journal of medicinal chemistry, 2004-12, Vol.47 (25), p.6373-6383

2004

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The discovery of novel chemotypes of p38 kinase inhibitors

Current topics in medicinal chemistry, 2005-09, Vol.5 (10), p.953-965

2005

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Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries

Journal of chemical information and modeling, 2007-07, Vol.47 (4), p.1354-1365

2007

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Understanding hERG inhibition with QSAR models based on a one-dimensional molecular representation

Journal of computer-aided molecular design, 2007-07, Vol.21 (7), p.379-393

2007

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Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments

Journal of Chemical Information and Modeling, 2008-05, Vol.48 (5), p.1041-1054

2008

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Fast Small Molecule Similarity Searching with Multiple Alignment Profiles of Molecules Represented in One-Dimension

Journal of medicinal chemistry, 2005-11, Vol.48 (22), p.6980-6990

2005

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2-Benzimidazolyl-9-(chroman-4-yl)-purinone derivatives as JAK3 inhibitors

Bioorganic & medicinal chemistry letters, 2009-12, Vol.19 (23), p.6788-6792

2009

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Computation of the physio-chemical properties and data mining of large molecular collections

Journal of computational chemistry, 2002-01, Vol.23 (1), p.172-183

2002

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Characterization of Chemical Libraries for Luciferase Inhibitory Activity

Recent applications of computational methods to allosteric drug discovery

Development of a Simple Electron Transfer and Polarization Model and Its Application to Biological Systems

VSViewer3D: A Tool for Interactive Data Mining of Three-Dimensional Virtual Screening Data

Rational, computer-enabled peptide drug design: principles, methods, applications and future directions

PeptideNavigator: An interactive tool for exploring large and complex data sets generated during peptide-based drug design projects

Rigorous Computational and Experimental Investigations on MDM2/MDMX-Targeted Linear and Macrocyclic Peptides

Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches

High throughput docking for library design and library prioritization

Avalanche for shape and feature-based virtual screening with 3D alignment

Identification and initial optimization of inhibitors of Clostridium difficile (C. difficile) toxin B (TcdB)

Improved Naïve Bayesian Modeling of Numerical Data for Absorption, Distribution, Metabolism and Excretion (ADME) Property Prediction

Kinases, Homology Models, and High Throughput Docking

A combined cheminformatic and bioinformatic approach to address the proteolytic stability challenge in peptide-based drug discovery

Computational alanine scanning with linear scaling semiempirical quantum mechanical methods

Discovery and characterization of triaminotriazine aniline amides as highly selective p38 kinase inhibitors

In Silico hERG Modeling: Challenges and Progress

Deriving Knowledge through Data Mining High-Throughput Screening Data

The discovery of novel chemotypes of p38 kinase inhibitors

Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries

Understanding hERG inhibition with QSAR models based on a one-dimensional molecular representation

Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments

Fast Small Molecule Similarity Searching with Multiple Alignment Profiles of Molecules Represented in One-Dimension

2-Benzimidazolyl-9-(chroman-4-yl)-purinone derivatives as JAK3 inhibitors

Computation of the physio-chemical properties and data mining of large molecular collections

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