Marc C. Nicklaus

Publication Activity (10 Years)

Years Active: 1992-2024
Publications (10 Years): 13

Top Topics

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Aided Mol. Des.

Publications

Robert X. Song, Marc C. Nicklaus, Nadya I. Tarasova
Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual libraries. J. Comput. Aided Mol. Des. 38 (1) (2024)
Wendy A. Warr, Marc C. Nicklaus, Christos A. Nicolaou, Matthias Rarey
Exploration of Ultralarge Compound Collections for Drug Discovery. J. Chem. Inf. Model. 62 (9) (2022)
Matthias Rarey, Marc C. Nicklaus, Wendy Warr
Special Issue on Reaction Informatics and Chemical Space. J. Chem. Inf. Model. 62 (9) (2022)
Sankalp Jain, Vishal B. Siramshetty, Vinicius M. Alves, Eugene N. Muratov, Nicole C. Kleinstreuer, Alexander Tropsha, Marc C. Nicklaus, Anton Simeonov, Alexey V. Zakharov
Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods. J. Chem. Inf. Model. 61 (2) (2021)
Matthias Rarey, Marc C. Nicklaus, Wendy Warr
Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space. J. Chem. Inf. Model. 61 (4) (2021)
Devendra K. Dhaked, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, Marc C. Nicklaus
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2. J. Chem. Inf. Model. 60 (3) (2020)
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
Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical Libraries. Supercomput. Front. Innov. 7 (3) (2020)
Philip N. Judson, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, Nadya I. Tarasova, Marc C. Nicklaus
Adapting CHMTRN (CHeMistry TRaNslator) for a New Use. J. Chem. Inf. Model. 60 (7) (2020)
Leonid A. Stolbov, Dmitry S. Druzhilovskiy, Anastasia V. Rudik, Dmitry Filimonov, Vladimir Poroikov, Marc C. Nicklaus
AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activity. Bioinform. 36 (3) (2020)
Victorien Delannée, Marc C. Nicklaus
ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding. J. Cheminformatics 12 (1) (2020)
Devendra K. Dhaked, Laura Guasch, Marc C. Nicklaus
Tautomer Database: A Comprehensive Resource for Tautomerism Analyses. J. Chem. Inf. Model. 60 (3) (2020)
Olga A. Tarasova, Nadezhda Yu. Biziukova, Dmitry Filimonov, Vladimir Poroikov, Marc C. Nicklaus
Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications. J. Chem. Inf. Model. 59 (9) (2019)
Laura Guasch, Waruna Yapamudiyansel, Megan L. Peach, James A. Kelley, Joseph J. Barchi, Marc C. Nicklaus
Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples. J. Chem. Inf. Model. 56 (11) (2016)
Olga A. Tarasova, Aleksandra F. Urusova, Dmitry Filimonov, Marc C. Nicklaus, Alexey V. Zakharov, Vladimir Poroikov
QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors. J. Chem. Inf. Model. 55 (7) (2015)
Laura Guasch, Markus Sitzmann, Marc C. Nicklaus
Enumeration of Ring-Chain Tautomers Based on SMIRKS Rules. J. Chem. Inf. Model. 54 (9) (2014)
Alexey V. Zakharov, Megan L. Peach, Markus Sitzmann, Marc C. Nicklaus
A New Approach to Radial Basis Function Approximation and Its Application to QSAR. J. Chem. Inf. Model. 54 (3) (2014)
Alexey V. Zakharov, Megan L. Peach, Markus Sitzmann, Marc C. Nicklaus
QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem. J. Chem. Inf. Model. 54 (3) (2014)
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
PDB Ligand Conformational Energies Calculated Quantum-Mechanically. J. Chem. Inf. Model. 52 (3) (2012)
Igor V. Filippov, Dmitry Katsubo, Marc C. Nicklaus
Optical Structure Recognition Application Entry to CLEF-IP 2012. CLEF (Online Working Notes/Labs/Workshop) (2012)
Igor V. Filippov, Dmitry Katsubo, Marc C. Nicklaus
Optical Structure Recognition Application Entry in Image2Structure Task. TREC (2011)
Markus Sitzmann, Wolf-Dietrich Ihlenfeldt, Marc C. Nicklaus
Tautomerism in large databases. J. Comput. Aided Mol. Des. 24 (6-7) (2010)
Chenzhong Liao, Marc C. Nicklaus
Values of Pharmaceutical Substances. J. Chem. Inf. Model. 49 (12) (2009)
Igor V. Filippov, Marc C. Nicklaus
Optical Structure Recognition Software To Recover Chemical Information: OSRA, An Open Source Solution. J. Chem. Inf. Model. 49 (3) (2009)
Megan L. Peach, Marc C. Nicklaus
Combining docking with pharmacophore filtering for improved virtual screening. J. Cheminformatics 1 (2009)
Rajeshri G. Karki, Yun Tang, Terrence R. Burke Jr., Marc C. Nicklaus
Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design. J. Comput. Aided Mol. Des. 18 (12) (2004)
Guangyu Sun, Johannes H. Voigt, Igor V. Filippov, Victor E. Marquez, Marc C. Nicklaus
PROSIT: Pseudo-Rotational Online Service and Interactive Tool, Applied to a Conformational Survey of Nucleosides and Nucleotides. J. Chem. Inf. Model. 44 (5) (2004)
Vladimir Poroikov, Dmitrii Filimonov, Wolf-Dietrich Ihlenfeldt, Tatyana Gloriozova, Alexey Lagunin, Yulia V. Borodina, Alla Stepanchikova, Marc C. Nicklaus
PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser. J. Chem. Inf. Comput. Sci. 43 (1) (2003)
Wolf-Dietrich Ihlenfeldt, Johannes H. Voigt, Bruno Bienfait, Frank Oellien, Marc C. Nicklaus
Enhanced CACTVS Browser of the Open NCI Database. J. Chem. Inf. Comput. Sci. 42 (1) (2002)
Johannes H. Voigt, Bruno Bienfait, Shaomeng Wang, Marc C. Nicklaus
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases. J. Chem. Inf. Comput. Sci. 41 (3) (2001)
Marc C. Nicklaus, Robert W. Williams, Bruno Bienfait, Eric S. Billings, Milan Hodoscek
Computational Chemistry on Commodity-Type Computers. J. Chem. Inf. Comput. Sci. 38 (5) (1998)
Marc C. Nicklaus
Conformational energies calculated by the molecular mechanics program CHARMm. J. Comput. Chem. 18 (8) (1997)
George W. A. Milne, Shaomeng Wang, Marc C. Nicklaus
Molecular Modeling in the Discovery of Drug Leads. J. Chem. Inf. Comput. Sci. 36 (4) (1996)
George W. A. Milne, Marc C. Nicklaus, John S. Driscoll, Shaomeng Wang, Daniel W. Zaharevitz
National Cancer Institute Drug Information System 3D Database. J. Chem. Inf. Comput. Sci. 34 (5) (1994)
Marc C. Nicklaus, George W. A. Milne, Daniel W. Zaharevitz
Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with x-ray crystallographic data. J. Chem. Inf. Comput. Sci. 33 (4) (1993)
Marissa A. Hendrickson, Marc C. Nicklaus, George W. A. Milne, Daniel W. Zaharevitz
CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic data. J. Chem. Inf. Comput. Sci. 33 (1) (1993)
Marc C. Nicklaus, George W. A. Milne, Terrence R. Burke Jr.
QSAR of conformationally flexible molecules: Comparative molecular field analysis of protein-tyrosine kinase inhibitors. J. Comput. Aided Mol. Des. 6 (5) (1992)