QSAR of conformationally flexible molecules: Comparative molecular field analysis of protein-tyrosine kinase inhibitors. - Marc C. Nicklaus; George W. A. Milne; Terrence R. Burke Jr. (J. Comput. Aided Mol. Des., 1992)

CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic data. - Marissa A. Hendrickson; Marc C. Nicklaus; George W. A. Milne; Daniel W. Zaharevitz (J. Chem. Inf. Comput. Sci., 1993)

Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with x-ray crystallographic data. - Marc C. Nicklaus; George W. A. Milne; Daniel W. Zaharevitz (J. Chem. Inf. Comput. Sci., 1993)

National Cancer Institute Drug Information System 3D Database. - George W. A. Milne; Marc C. Nicklaus; John S. Driscoll; Shaomeng Wang; Daniel W. Zaharevitz (J. Chem. Inf. Comput. Sci., 1994)

Molecular Modeling in the Discovery of Drug Leads. - George W. A. Milne; Shaomeng Wang; Marc C. Nicklaus (J. Chem. Inf. Comput. Sci., 1996)

Conformational energies calculated by the molecular mechanics program CHARMm. - Marc C. Nicklaus (J. Comput. Chem., 1997)

Computational Chemistry on Commodity-Type Computers. - Marc C. Nicklaus; Robert W. Williams; Bruno Bienfait; Eric S. Billings; Milan Hodoscek (J. Chem. Inf. Comput. Sci., 1998)

Comparison of the NCI Open Database with Seven Large Chemical Structural Databases. - Johannes H. Voigt; Bruno Bienfait; Shaomeng Wang; Marc C. Nicklaus (J. Chem. Inf. Comput. Sci., 2001)

Enhanced CACTVS Browser of the Open NCI Database. - Wolf-Dietrich Ihlenfeldt; Johannes H. Voigt; Bruno Bienfait; Frank Oellien; Marc C. Nicklaus (J. Chem. Inf. Comput. Sci., 2002)

PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser. - Vladimir Poroikov; Dmitrii Filimonov; Wolf-Dietrich Ihlenfeldt; Tatyana Gloriozova; Alexey Lagunin; Yulia V. Borodina; Alla Stepanchikova; Marc C. Nicklaus (J. Chem. Inf. Comput. Sci., 2003)

Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design. - Rajeshri G. Karki; Yun Tang; Terrence R. Burke Jr.; Marc C. Nicklaus (J. Comput. Aided Mol. Des., 2004)

PROSIT: Pseudo-Rotational Online Service and Interactive Tool, Applied to a Conformational Survey of Nucleosides and Nucleotides. - Guangyu Sun; Johannes H. Voigt; Igor V. Filippov; Victor E. Marquez; Marc C. Nicklaus (J. Chem. Inf. Model., 2004)

Combining docking with pharmacophore filtering for improved virtual screening. - Megan L. Peach; Marc C. Nicklaus (J. Cheminformatics, 2009)

Optical Structure Recognition Software To Recover Chemical Information: OSRA, An Open Source Solution. - Igor V. Filippov; Marc C. Nicklaus (J. Chem. Inf. Model., 2009)

Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances. - Chenzhong Liao; Marc C. Nicklaus (J. Chem. Inf. Model., 2009)

Tautomerism in large databases. - Markus Sitzmann; Wolf-Dietrich Ihlenfeldt; Marc C. Nicklaus (J. Comput. Aided Mol. Des., 2010)

Optical Structure Recognition Application Entry in Image2Structure Task. - Igor V. Filippov; Dmitry Katsubo; Marc C. Nicklaus (TREC, 2011)

Optical Structure Recognition Application Entry to CLEF-IP 2012. - Igor V. Filippov; Dmitry Katsubo; Marc C. Nicklaus (CLEF (Online Working Notes/Labs/Workshop), 2012)

PDB Ligand Conformational Energies Calculated Quantum-Mechanically. - Markus Sitzmann; Iwona E. Weidlich; Igor V. Filippov; Chenzhong Liao; Megan L. Peach; Wolf-Dietrich Ihlenfeldt; Rajeshri G. Karki; Yulia V. Borodina; Raul E. Cachau; Marc C. Nicklaus (J. Chem. Inf. Model., 2012)

Enumeration of Ring-Chain Tautomers Based on SMIRKS Rules. - Laura Guasch; Markus Sitzmann; Marc C. Nicklaus (J. Chem. Inf. Model., 2014)

QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem. - Alexey V. Zakharov; Megan L. Peach; Markus Sitzmann; Marc C. Nicklaus (J. Chem. Inf. Model., 2014)

A New Approach to Radial Basis Function Approximation and Its Application to QSAR. - Alexey V. Zakharov; Megan L. Peach; Markus Sitzmann; Marc C. Nicklaus (J. Chem. Inf. Model., 2014)

QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors. - Olga A. Tarasova; Aleksandra F. Urusova; Dmitry Filimonov; Marc C. Nicklaus; Alexey V. Zakharov; Vladimir Poroikov (J. Chem. Inf. Model., 2015)

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples. - Laura Guasch; Waruna Yapamudiyansel; Megan L. Peach; James A. Kelley; Joseph J. Barchi; Marc C. Nicklaus (J. Chem. Inf. Model., 2016)

Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications. - Olga A. Tarasova; Nadezhda Yu. Biziukova; Dmitry Filimonov; Vladimir Poroikov; Marc C. Nicklaus (J. Chem. Inf. Model., 2019)

AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activity. - Leonid A. Stolbov; Dmitry S. Druzhilovskiy; Anastasia V. Rudik; Dmitry Filimonov; Vladimir Poroikov; Marc C. Nicklaus (Bioinform., 2020)

ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding. - Victorien Delannée; Marc C. Nicklaus (J. Cheminformatics, 2020)

Tautomer Database: A Comprehensive Resource for Tautomerism Analyses. - Devendra K. Dhaked; Laura Guasch; Marc C. Nicklaus (J. Chem. Inf. Model., 2020)

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2. - Devendra K. Dhaked; Wolf-Dietrich Ihlenfeldt; Hitesh Patel; Victorien Delannée; Marc C. Nicklaus (J. Chem. Inf. Model., 2020)

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use. - Philip N. Judson; Wolf-Dietrich Ihlenfeldt; Hitesh Patel; Victorien Delannée; Nadya I. Tarasova; Marc C. Nicklaus (J. Chem. Inf. Model., 2020)

Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical Libraries. - Dmitry S. Druzhilovskiy; Leonid A. Stolbov; Polina I. Savosina; Pavel V. Pogodin; Dmitry Filimonov; Alexander V. Veselovsky; Karen Stefanisko; Nadya I. Tarasova; Marc C. Nicklaus; Vladimir Poroikov (Supercomput. Front. Innov., 2020)

Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods. - Sankalp Jain; Vishal B. Siramshetty; Vinicius M. Alves; Eugene N. Muratov; Nicole C. Kleinstreuer; Alexander Tropsha; Marc C. Nicklaus; Anton Simeonov; Alexey V. Zakharov (J. Chem. Inf. Model., 2021)

Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space. - Matthias Rarey; Marc C. Nicklaus; Wendy A. Warr (J. Chem. Inf. Model., 2021)

Special Issue on Reaction Informatics and Chemical Space. - Matthias Rarey; Marc C. Nicklaus; Wendy A. Warr (J. Chem. Inf. Model., 2022)

Exploration of Ultralarge Compound Collections for Drug Discovery. - Wendy A. Warr; Marc C. Nicklaus; Christos A. Nicolaou; Matthias Rarey (J. Chem. Inf. Model., 2022)

Tautomeric Conflicts in Forty Small-Molecule Databases. - Devendra K. Dhaked; Marc C. Nicklaus (J. Chem. Inf. Model., 2024)

Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual libraries. - Robert X. Song; Marc C. Nicklaus; Nadya I. Tarasova (J. Comput. Aided Mol. Des., 2024)