Robert D. Clark - researchr alias

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Viewing Publication 1 - 30 from 30

2024

The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulationsJeremy Jones, Robert D. Clark, Michael S. Lawless, David W. Miller, Marvin Waldman. jcamd, 38(1):14, December 2024. [doi]

2020

Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolonesRobert D. Clark, Denise N. Morris, Gary Chinigo, Michael S. Lawless, Jacques Prudhomme, Karine G. Le Roch, Maria José Lafuente, Santiago Ferrer, Francisco Javier Gamo, Robert Gadwood, Walter S. Woltosz. jcamd, 34(11):1117-1132, 2020. [doi]

2019

A path to next-generation reproducibility in cheminformaticsRobert D. Clark. jcheminf, 11(1), 2019. [doi]

Deep Learning Cookbook: Recipes for your AI Infrastructure and ApplicationsSergey Serebryakov, Dejan S. Milojicic, Natalia Vassilieva, Stephen Fleischman, Robert D. Clark. icrc 2019: 16-24 [doi]

2015

a PredictionRobert Fraczkiewicz, Mario Lobell, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis, Robert D. Clark, Alexander Hillisch. jcisd, 55(2):389-397, 2015. [doi]

Tales from the war on error: the art and science of curating QSAR dataMarvin Waldman, Robert Fraczkiewicz, Robert D. Clark. jcamd, 29(9):897-910, 2015. [doi]

2014

Using beta binomials to estimate classification uncertainty for ensemble modelsRobert D. Clark, Wenkel Liang, Adam C. Lee, Michael S. Lawless, Robert Fraczkiewicz, Marvin Waldman. jcheminf, 6(1):34, 2014. [doi]

2012

Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular designRobert D. Clark, Marvin Waldman. jcamd, 26(1):29-34, 2012. [doi]

2009

DPRESS: Localizing estimates of predictive uncertaintyRobert D. Clark. jcheminf, 1:11, 2009. [doi]

Using a staged multi-objective optimization approach to find selective pharmacophore modelsRobert D. Clark, Edmond J. Abrahamian. jcamd, 23(11):765-771, 2009. [doi]

2008

Managing bias in ROC curvesRobert D. Clark, Daniel J. Webster-Clark. jcamd, 22(3-4):141-146, 2008. [doi]

A ligand's-eye view of protein bindingRobert D. Clark. jcamd, 22(6-7):507-521, 2008. [doi]

Preface to the special issue in memory of Phil MageeRobert D. Clark. jcamd, 22(6-7):333, 2008. [doi]

A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformersRoman J. Dorfman, Karl M. Smith, Brian B. Masek, Robert D. Clark. jcamd, 22(9):681-691, 2008. [doi]

Parameterization and Conformational Sampling Effects in Pharmacophore Multiplet SearchingPeter C. Fox, Philippa R. N. Wolohan, Edmond J. Abrahamian, Robert D. Clark. jcisd, 48(12):2326-2334, 2008. [doi]

SYBYL Line Notation (SLN): A Single Notation To Represent Chemical Structures, Queries, Reactions, and Virtual LibrariesR. Webster Homer, Jon Swanson, Robert J. Jilek, Tad Hurst, Robert D. Clark. jcisd, 48(12):2294-2307, 2008. [doi]

2006

GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3DNicola J. Richmond, Charlene A. Abrams, Philippa R. N. Wolohan, Edmond J. Abrahamian, Peter Willett 0002, Robert D. Clark. jcamd, 20(9):567-587, 2006. [doi]

A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searchesJennifer K. Shepphird, Robert D. Clark. jcamd, 20(12):763-771, 2006. [doi]

Balancing focused combinatorial libraries based on multiple GPCR ligandsFarhad Soltanshahi, Tamsin E. Mansley, Sun Choi, Robert D. Clark. jcamd, 20(7-8):529-538, 2006. [doi]

The Effects of Biasing Torsional Mutations in a Conformational GAAlex Strizhev, Edmond J. Abrahamian, Sun Choi, Joseph M. Leonard, Philippa R. N. Wolohan, Robert D. Clark. jcisd, 46(4):1862-1870, 2006. [doi]

Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial ChemistryPhilippa R. N. Wolohan, Lakshmi B. Akella, Roman J. Dorfman, Peter G. Nell, Stefan M. Mundt, Robert D. Clark. jcisd, 46(3):1188-1193, 2006. [doi]

2004

Statistical variation in progressive scramblingRobert D. Clark, Peter C. Fox. jcamd, 18(7):563-576, 2004. [doi]

2003

Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity SearchingEdmond J. Abrahamian, Peter C. Fox, Lars Nærum, Inge Thøger Christensen, Henning Thøgersen, Robert D. Clark. jcisd, 43(2):458-468, 2003. [doi]

Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statisticsRobert D. Clark. jcamd, 17(2-4):265-275, 2003.

OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library DesignRobert D. Clark, Julia Kar, Lakshmi B. Akella, Farhad Soltanshahi. jcisd, 43(3):829-836, 2003. [doi]

Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCAPhilippa R. N. Wolohan, Robert D. Clark. jcamd, 17(1):65-76, 2003. [doi]

Predicting pK::a:: by Molecular Tree Structured Fingerprints and PLSLi Xing, Robert C. Glen, Robert D. Clark. jcisd, 43(3):870-879, 2003. [doi]

1998

Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical ClusteringRobert D. Clark, William J. Langton. jcisd, 38(6):1079-1086, 1998. [doi]

Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery ResearchRichard D. Cramer, David E. Patterson, Robert D. Clark, Farhad Soltanshahi, Michael S. Lawless. jcisd, 38(6):1010-1023, 1998. [doi]

1997

OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative SubsetsRobert D. Clark. jcisd, 37(6):1181-1188, 1997. [doi]

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2024

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1998

1997

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