Marc C. Nicklaus - researchr alias

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2022

Special Issue on Reaction Informatics and Chemical SpaceMatthias Rarey, Marc C. Nicklaus, Wendy Warr. jcisd, 62(9):2009-2010, 2022. [doi]

Exploration of Ultralarge Compound Collections for Drug DiscoveryWendy A. Warr, Marc C. Nicklaus, Christos A. Nicolaou, Matthias Rarey. jcisd, 62(9):2021-2034, 2022. [doi]

2021

Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning MethodsSankalp Jain, Vishal B. Siramshetty, Vinicius M. Alves, Eugene N. Muratov, Nicole C. Kleinstreuer, Alexander Tropsha, Marc C. Nicklaus, Anton Simeonov, Alexey V. Zakharov. jcisd, 61(2):653-663, 2021. [doi]

Call for Papers for the Special Issue: From Reaction Informatics to Chemical SpaceMatthias Rarey, Marc C. Nicklaus, Wendy Warr. jcisd, 61(4):1531-1532, 2021. [doi]

2020

ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decodingVictorien Delannée, Marc C. Nicklaus. jcheminf, 12(1):72, 2020. [doi]

Tautomer Database: A Comprehensive Resource for Tautomerism AnalysesDevendra K. Dhaked, Laura Guasch, Marc C. Nicklaus. jcisd, 60(3):1090-1100, 2020. [doi]

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2Devendra K. Dhaked, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, Marc C. Nicklaus. jcisd, 60(3):1253-1275, 2020. [doi]

Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical LibrariesDmitry 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. superfri, 7(3), 2020. [doi]

Adapting CHMTRN (CHeMistry TRaNslator) for a New UsePhilip N. Judson, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, Nadya I. Tarasova, Marc C. Nicklaus. jcisd, 60(7):3336-3341, 2020. [doi]

AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activityLeonid Stolbov, Dmitry S. Druzhilovskiy, Anastasia V. Rudik, Dmitry Filimonov, Vladimir Poroikov, Marc C. Nicklaus. bioinformatics, 36(3):978-979, 2020. [doi]

2019

Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from PublicationsOlga A. Tarasova, Nadezhda Yu. Biziukova, Dmitry Filimonov, Vladimir Poroikov, Marc C. Nicklaus. jcisd, 59(9):3635-3644, 2019. [doi]

2016

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening SamplesLaura Guasch, Waruna Yapamudiyansel, Megan L. Peach, James A. Kelley, Joseph J. Barchi, Marc C. Nicklaus. jcisd, 56(11):2149-2161, 2016. [doi]

2015

QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase InhibitorsOlga A. Tarasova, Aleksandra F. Urusova, Dmitry Filimonov, Marc C. Nicklaus, Alexey V. Zakharov, Vladimir Poroikov. jcisd, 55(7):1388-1399, 2015. [doi]

2014

2012

Optical Structure Recognition Application Entry to CLEF-IP 2012Igor V. Filippov, Dmitry Katsubo, Marc C. Nicklaus. clef 2012: [doi]

PDB Ligand Conformational Energies Calculated Quantum-MechanicallyMarkus 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. jcisd, 52(3):739-756, 2012. [doi]

2011

Optical Structure Recognition Application Entry in Image2Structure TaskIgor V. Filippov, Dmitry Katsubo, Marc C. Nicklaus. trec 2011: [doi]

2010

Tautomerism in large databasesMarkus Sitzmann, Wolf-Dietrich Ihlenfeldt, Marc C. Nicklaus. jcamd, 24(6-7):521-551, 2010. [doi]

2009

Optical Structure Recognition Software To Recover Chemical Information: OSRA, An Open Source SolutionIgor V. Filippov, Marc C. Nicklaus. jcisd, 49(3):740-743, 2009. [doi]

a Values of Pharmaceutical SubstancesChenzhong Liao, Marc C. Nicklaus. jcisd, 49(12):2801-2812, 2009. [doi]

Combining docking with pharmacophore filtering for improved virtual screeningMegan L. Peach, Marc C. Nicklaus. jcheminf, 1:6, 2009. [doi]

2004

Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug designRajeshri G. Karki, Yun Tang, Terrence R. Burke Jr., Marc C. Nicklaus. jcamd, 18(12):739-760, 2004. [doi]

PROSIT: Pseudo-Rotational Online Service and Interactive Tool, Applied to a Conformational Survey of Nucleosides and NucleotidesGuangyu Sun, Johannes H. Voigt, Igor V. Filippov, Victor E. Marquez, Marc C. Nicklaus. jcisd, 44(5):1752-1762, 2004. [doi]

2003

PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database BrowserVladimir Poroikov, Dmitrii Filimonov, Wolf-Dietrich Ihlenfeldt, Tatyana Gloriozova, Alexey Lagunin, Yulia V. Borodina, Alla Stepanchikova, Marc C. Nicklaus. jcisd, 43(1):228-236, 2003. [doi]

2002

Enhanced CACTVS Browser of the Open NCI DatabaseWolf-Dietrich Ihlenfeldt, Johannes H. Voigt, Bruno Bienfait, Frank Oellien, Marc C. Nicklaus. jcisd, 42(1):46-57, 2002. [doi]

2001

Comparison of the NCI Open Database with Seven Large Chemical Structural DatabasesJohannes H. Voigt, Bruno Bienfait, Shaomeng Wang, Marc C. Nicklaus. jcisd, 41(3):702-712, 2001. [doi]

1998

Computational Chemistry on Commodity-Type ComputersMarc C. Nicklaus, Robert W. Williams, Bruno Bienfait, Eric S. Billings, Milan Hodoscek. jcisd, 38(5):893-905, 1998. [doi]

1997

Conformational energies calculated by the molecular mechanics program CHARMmMarc C. Nicklaus. jcc, 18(8):1056-1060, 1997. [doi]

1996

Molecular Modeling in the Discovery of Drug LeadsGeorge W. A. Milne, Shaomeng Wang, Marc C. Nicklaus. jcisd, 36(4):726-730, 1996. [doi]

1994

National Cancer Institute Drug Information System 3D DatabaseGeorge W. A. Milne, Marc C. Nicklaus, John S. Driscoll, Shaomeng Wang, Daniel W. Zaharevitz. jcisd, 34(5):1219-1224, 1994. [doi]

1993

CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic dataMarissa A. Hendrickson, Marc C. Nicklaus, George W. A. Milne, Daniel W. Zaharevitz. jcisd, 33(1):155-163, 1993. [doi]

Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with x-ray crystallographic dataMarc C. Nicklaus, George W. A. Milne, Daniel W. Zaharevitz. jcisd, 33(4):639-646, 1993. [doi]

1992

QSAR of conformationally flexible molecules: Comparative molecular field analysis of protein-tyrosine kinase inhibitorsMarc C. Nicklaus, George W. A. Milne, Terrence R. Burke Jr.. jcamd, 6(5):487-504, 1992.

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