Robert D. Clark

Publication Activity (10 Years)

Years Active: 1997-2024
Publications (10 Years): 6

Top Topics

Parameter Optimization

Top Venues

J. Comput. Aided Mol. Des.

J. Cheminformatics

J. Chem. Inf. Model.

Publications

Jeremy Jones, Robert D. Clark, Michael S. Lawless, David W. Miller, Marvin Waldman
The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations. J. Comput. Aided Mol. Des. 38 (1) (2024)
Robert 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
Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones. J. Comput. Aided Mol. Des. 34 (11) (2020)
Sergey Serebryakov, Dejan S. Milojicic, Natalia Vassilieva, Stephen Fleischman, Robert D. Clark
Deep Learning Cookbook: Recipes for your AI Infrastructure and Applications. ICRC (2019)
Robert D. Clark
A path to next-generation reproducibility in cheminformatics. J. Cheminformatics 11 (1) (2019)
Marvin Waldman, Robert Fraczkiewicz, Robert D. Clark
Tales from the war on error: the art and science of curating QSAR data. J. Comput. Aided Mol. Des. 29 (9) (2015)
Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis, Robert D. Clark, Alexander Hillisch
Prediction. J. Chem. Inf. Model. 55 (2) (2015)
Robert D. Clark, Wenkel Liang, Adam C. Lee, Michael S. Lawless, Robert Fraczkiewicz, Marvin Waldman
Using beta binomials to estimate classification uncertainty for ensemble models. J. Cheminformatics 6 (1) (2014)
Robert D. Clark, Marvin Waldman
Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design. J. Comput. Aided Mol. Des. 26 (1) (2012)
Robert D. Clark
DPRESS: Localizing estimates of predictive uncertainty. J. Cheminformatics 1 (2009)
Robert D. Clark, Edmond J. Abrahamian
Using a staged multi-objective optimization approach to find selective pharmacophore models. J. Comput. Aided Mol. Des. 23 (11) (2009)
Peter C. Fox, Philippa R. N. Wolohan, Edmond J. Abrahamian, Robert D. Clark
Parameterization and Conformational Sampling Effects in Pharmacophore Multiplet Searching. J. Chem. Inf. Model. 48 (12) (2008)
Robert D. Clark
A ligand's-eye view of protein binding. J. Comput. Aided Mol. Des. 22 (6-7) (2008)
Robert D. Clark, Daniel J. Webster-Clark
Managing bias in ROC curves. J. Comput. Aided Mol. Des. 22 (3-4) (2008)
Roman J. Dorfman, Karl M. Smith, Brian B. Masek, Robert D. Clark
A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers. J. Comput. Aided Mol. Des. 22 (9) (2008)
R. Webster Homer, Jon Swanson, Robert J. Jilek, Tad Hurst, Robert D. Clark
SYBYL Line Notation (SLN): A Single Notation To Represent Chemical Structures, Queries, Reactions, and Virtual Libraries. J. Chem. Inf. Model. 48 (12) (2008)
Robert D. Clark
Preface to the special issue in memory of Phil Magee. J. Comput. Aided Mol. Des. 22 (6-7) (2008)
Nicola J. Richmond, Charlene A. Abrams, Philippa R. N. Wolohan, Edmond J. Abrahamian, Peter Willett, Robert D. Clark
GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D. J. Comput. Aided Mol. Des. 20 (9) (2006)
Philippa R. N. Wolohan, Lakshmi B. Akella, Roman J. Dorfman, Peter G. Nell, Stefan M. Mundt, Robert D. Clark
Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry. J. Chem. Inf. Model. 46 (3) (2006)
Jennifer K. Shepphird, Robert D. Clark
A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches. J. Comput. Aided Mol. Des. 20 (12) (2006)
Alex Strizhev, Edmond J. Abrahamian, Sun Choi, Joseph M. Leonard, Philippa R. N. Wolohan, Robert D. Clark
The Effects of Biasing Torsional Mutations in a Conformational GA. J. Chem. Inf. Model. 46 (4) (2006)
Farhad Soltanshahi, Tamsin E. Mansley, Sun Choi, Robert D. Clark
Balancing focused combinatorial libraries based on multiple GPCR ligands. J. Comput. Aided Mol. Des. 20 (7-8) (2006)
Robert D. Clark, Peter C. Fox
Statistical variation in progressive scrambling. J. Comput. Aided Mol. Des. 18 (7) (2004)
Robert D. Clark
Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics. J. Comput. Aided Mol. Des. 17 (2-4) (2003)
Philippa R. N. Wolohan, Robert D. Clark
Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA. J. Comput. Aided Mol. Des. 17 (1) (2003)
Li Xing, Robert C. Glen, Robert D. Clark
by Molecular Tree Structured Fingerprints and PLS. J. Chem. Inf. Comput. Sci. 43 (3) (2003)
Edmond J. Abrahamian, Peter C. Fox, Lars Nærum, Inge Thøger Christensen, Henning Thøgersen, Robert D. Clark
Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching. J. Chem. Inf. Comput. Sci. 43 (2) (2003)
Robert D. Clark, Julia Kar, Lakshmi B. Akella, Farhad Soltanshahi
OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design. J. Chem. Inf. Comput. Sci. 43 (3) (2003)
Richard D. Cramer, David E. Patterson, Robert D. Clark, Farhad Soltanshahi, Michael S. Lawless
Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research. J. Chem. Inf. Comput. Sci. 38 (6) (1998)
Robert D. Clark, William J. Langton
Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering. J. Chem. Inf. Comput. Sci. 38 (6) (1998)
Robert D. Clark
OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets. J. Chem. Inf. Comput. Sci. 37 (6) (1997)