Marc C. Nicklaus

37 papers Journal 35Unranked 2

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