Robert D. Clark

30 papers Journal 29Unranked 1

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