A critical evaluation of several global optimization algorithms for the purpose of molecular docking. - David J. Diller; Christophe L. M. J. Verlinde (J. Comput. Chem., 1999)

Can we separate active from inactive conformations? - David J. Diller; Kenneth M. Merz Jr. (J. Comput. Aided Mol. Des., 2002)

Computation of the physio-chemical properties and data mining of large molecular collections. - Ailan Cheng; David J. Diller; Steven L. Dixon; William J. Egan; George Lauri; Kenneth M. Merz Jr. (J. Comput. Chem., 2002)

Use of Catalyst Pharmacophore Models for Screening of Large Combinatorial Libraries. - Evan A. Hecker; Chaya Duraiswami; Tariq A. Andrea; David J. Diller (J. Chem. Inf. Comput. Sci., 2002)

Representation and reasoning for DAML-based policy and domain services in KAoS and nomads. - Jeffrey M. Bradshaw; Andrzej Uszok; Renia Jeffers; Niranjan Suri; Patrick J. Hayes; Mark H. Burstein; Alessandro Acquisti; Brett Benyo; Maggie R. Breedy; Marco M. Carvalho; David J. Diller; Matt Johnson 001; et al. (AAMAS, 2003)

Toward DAML-based policy enforcement for semantic data transformation and filtering in multi-agent systems. - Niranjan Suri; Jeffrey M. Bradshaw; Andrzej Uszok; Maggie R. Breedy; Marco M. Carvalho; Paul Groth; Renia Jeffers; Matt Johnson 001; Shriniwas Kulkarni; James Lott; Mark H. Burstein; Brett Benyo; et al. (AAMAS, 2003)

DAML-Based Policy Enforcement for Semantic Data Transformation and Filtering in Multi-agent Systems. - Niranjan Suri; Jeffrey M. Bradshaw; Mark H. Burstein; Andrzej Uszok; Brett Benyo; Maggie R. Breedy; Marco M. Carvalho; David J. Diller; Renia Jeffers; Matt Johnson 001; Shriniwas Kulkarni; James Lott (CEEMAS, 2003)

Improved Naïve Bayesian Modeling of Numerical Data for Absorption, Distribution, Metabolism and Excretion (ADME) Property Prediction. - Anthony E. Klon; Jeffrey F. Lowrie; David J. Diller (J. Chem. Inf. Model., 2006)

Understanding hERG inhibition with QSAR models based on a one-dimensional molecular representation. - David J. Diller; Doug W. Hobbs (J. Comput. Aided Mol. Des., 2007)

Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries. - Anthony E. Klon; David J. Diller (J. Chem. Inf. Model., 2007)

Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments. - Andrei Anghelescu; Robert Kirk DeLisle; Jeffrey F. Lowrie; Anthony E. Klon; Xiaoming Xie; David J. Diller (J. Chem. Inf. Model., 2008)

Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches. - Kristi Yi Fan; Raymond J. Unwalla; Rajiah Aldrin Denny; Li Di; Edward H. Kerns; David J. Diller; Christine Humblet (J. Chem. Inf. Model., 2010)

VSViewer3D: A Tool for Interactive Data Mining of Three-Dimensional Virtual Screening Data. - Kyle I. Diller; David J. Diller (J. Chem. Inf. Model., 2014)

Avalanche for shape and feature-based virtual screening with 3D alignment. - David J. Diller; Nancy D. Connell; William J. Welsh (J. Comput. Aided Mol. Des., 2015)

PeptideNavigator: An interactive tool for exploring large and complex data sets generated during peptide-based drug design projects. - Kyle I. Diller; Alexander S. Bayden; Joseph Audie; David J. Diller (Comput. Biol. Medicine, 2018)