Robert D. Clark

According to our database, Robert D. Clark authored at least 30 papers between 1997 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations.

Jeremy Jones, Robert D. Clark, Michael S. Lawless, David W. Miller, Marvin Waldman

J. Comput. Aided Mol. Des., December, 2024

2020

Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones.

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

J. Comput. Aided Mol. Des., 2020

2019

A path to next-generation reproducibility in cheminformatics.

Robert D. Clark

J. Cheminformatics, 2019

Deep Learning Cookbook: Recipes for your AI Infrastructure and Applications.

Sergey Serebryakov, Dejan S. Milojicic, Natalia Vassilieva, Stephen Fleischman, Robert D. Clark

Proceedings of the 2019 IEEE International Conference on Rebooting Computing, 2019

2015

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve <i>in Silico</i> p<i>K</i>_a Prediction.

Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis, Robert D. Clark, Alexander Hillisch

J. Chem. Inf. Model., 2015

Tales from the war on error: the art and science of curating QSAR data.

Marvin Waldman, Robert Fraczkiewicz, Robert D. Clark

J. Comput. Aided Mol. Des., 2015

2014

Using beta binomials to estimate classification uncertainty for ensemble models.

Robert D. Clark, Wenkel Liang, Adam C. Lee, Michael S. Lawless, Robert Fraczkiewicz, Marvin Waldman

J. Cheminformatics, 2014

2012

Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design.

Robert D. Clark, Marvin Waldman

J. Comput. Aided Mol. Des., 2012

2009

DPRESS: Localizing estimates of predictive uncertainty.

Robert D. Clark

J. Cheminformatics, 2009

Using a staged multi-objective optimization approach to find selective pharmacophore models.

Robert D. Clark, Edmond J. Abrahamian

J. Comput. Aided Mol. Des., 2009

2008

SYBYL Line Notation (SLN): A Single Notation To Represent Chemical Structures, Queries, Reactions, and Virtual Libraries.

R. Webster Homer, Jon Swanson, Robert J. Jilek, Tad Hurst, Robert D. Clark

J. Chem. Inf. Model., 2008

Parameterization and Conformational Sampling Effects in Pharmacophore Multiplet Searching.

Peter C. Fox, Philippa R. N. Wolohan, Edmond J. Abrahamian, Robert D. Clark

J. Chem. Inf. Model., 2008

A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers.

Roman J. Dorfman, Karl M. Smith, Brian B. Masek, Robert D. Clark

J. Comput. Aided Mol. Des., 2008

Managing bias in ROC curves.

Robert D. Clark, Daniel J. Webster-Clark

J. Comput. Aided Mol. Des., 2008

A ligand's-eye view of protein binding.

Robert D. Clark

J. Comput. Aided Mol. Des., 2008

Preface to the special issue in memory of Phil Magee.

Robert D. Clark

J. Comput. Aided Mol. Des., 2008

2006

Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry.

Philippa R. N. Wolohan, Lakshmi B. Akella, Roman J. Dorfman, Peter G. Nell, Stefan M. Mundt, Robert D. Clark

J. Chem. Inf. Model., 2006

The Effects of Biasing Torsional Mutations in a Conformational GA.

Alex Strizhev, Edmond J. Abrahamian, Sun Choi, Joseph M. Leonard, Philippa R. N. Wolohan, Robert D. Clark

J. Chem. Inf. Model., 2006

Balancing focused combinatorial libraries based on multiple GPCR ligands.

Farhad Soltanshahi, Tamsin E. Mansley, Sun Choi, Robert D. Clark

J. Comput. Aided Mol. Des., 2006

A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches.

Jennifer K. Shepphird, Robert D. Clark

J. Comput. Aided Mol. Des., 2006

GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D.

Nicola J. Richmond, Charlene A. Abrams, Philippa R. N. Wolohan, Edmond J. Abrahamian, Peter Willett, Robert D. Clark

J. Comput. Aided Mol. Des., 2006

2004

Statistical variation in progressive scrambling.

Robert D. Clark, Peter C. Fox

J. Comput. Aided Mol. Des., 2004

2003

Predicting pK_a by Molecular Tree Structured Fingerprints and PLS.

Li Xing, Robert C. Glen, Robert D. Clark

J. Chem. Inf. Comput. Sci., 2003

OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design.

Robert D. Clark, Julia Kar, Lakshmi B. Akella, Farhad Soltanshahi

J. Chem. Inf. Comput. Sci., 2003

Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching.

Edmond J. Abrahamian, Peter C. Fox, Lars Nærum, Inge Thøger Christensen, Henning Thøgersen, Robert D. Clark

J. Chem. Inf. Comput. Sci., 2003

Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA.

Philippa R. N. Wolohan, Robert D. Clark

J. Comput. Aided Mol. Des., 2003

Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics.

Robert D. Clark

J. Comput. Aided Mol. Des., 2003

1998

Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research.

Richard D. Cramer, David E. Patterson, Robert D. Clark, Farhad Soltanshahi, Michael S. Lawless

J. Chem. Inf. Comput. Sci., 1998

Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering.

Robert D. Clark, William J. Langton

J. Chem. Inf. Comput. Sci., 1998

1997

OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets.

Robert D. Clark

J. Chem. Inf. Comput. Sci., 1997