Marc C. Nicklaus

According to our database, Marc C. Nicklaus authored at least 37 papers between 1992 and 2024.

Collaborative distances:

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

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., December, 2024

Tautomeric Conflicts in Forty Small-Molecule Databases.

Devendra K. Dhaked, Marc C. Nicklaus

J. Chem. Inf. Model., 2024

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

Special Issue on Reaction Informatics and Chemical Space.

Matthias Rarey, Marc C. Nicklaus, Wendy A. Warr

J. Chem. Inf. Model., 2022

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

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

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

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

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

Tautomer Database: A Comprehensive Resource for Tautomerism Analyses.

Devendra K. Dhaked, Laura Guasch, Marc C. Nicklaus

J. Chem. Inf. Model., 2020

ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.

Victorien Delannée, Marc C. Nicklaus

J. Cheminformatics, 2020

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

2019

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

2016

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

2015

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

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 of Imbalanced High-Throughput Screening Data in PubChem.

Alexey V. Zakharov, Megan L. Peach, Markus Sitzmann, Marc C. Nicklaus

J. Chem. Inf. Model., 2014

Enumeration of Ring-Chain Tautomers Based on SMIRKS Rules.

Laura Guasch, Markus Sitzmann, Marc C. Nicklaus

J. Chem. Inf. Model., 2014

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

Optical Structure Recognition Application Entry to CLEF-IP 2012.

Igor V. Filippov, Dmitry Katsubo, Marc C. Nicklaus

Proceedings of the CLEF 2012 Evaluation Labs and Workshop, 2012

2011

Optical Structure Recognition Application Entry in Image2Structure Task.

Igor V. Filippov, Dmitry Katsubo, Marc C. Nicklaus

Proceedings of The Twentieth Text REtrieval Conference, 2011

2010

Tautomerism in large databases.

Markus Sitzmann, Wolf-Dietrich Ihlenfeldt, Marc C. Nicklaus

J. Comput. Aided Mol. Des., 2010

2009

Comparison of Nine Programs Predicting p<i>K</i>_a Values of Pharmaceutical Substances.

Chenzhong Liao, Marc C. Nicklaus

J. Chem. Inf. Model., 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

Combining docking with pharmacophore filtering for improved virtual screening.

Megan L. Peach, Marc C. Nicklaus

J. Cheminformatics, 2009

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

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

2003

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

2002

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

2001

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

1998

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

1997

Conformational energies calculated by the molecular mechanics program CHARMm.

Marc C. Nicklaus

J. Comput. Chem., 1997

1996

Molecular Modeling in the Discovery of Drug Leads.

George W. A. Milne, Shaomeng Wang, Marc C. Nicklaus

J. Chem. Inf. Comput. Sci., 1996

1994

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

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

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

1992

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