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Marc C. Nicklaus
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2020 – today
- 2024
- [j35]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): 22 (2024) - [j34]Devendra K. Dhaked
Tautomeric Conflicts in Forty Small-Molecule Databases. J. Chem. Inf. Model. 64(19): 7409-7421 (2024) - 2022
- [j33]Matthias Rarey
Special Issue on Reaction Informatics and Chemical Space. J. Chem. Inf. Model. 62(9): 2009-2010 (2022) - [j32]Wendy A. Warr
Exploration of Ultralarge Compound Collections for Drug Discovery. J. Chem. Inf. Model. 62(9): 2021-2034 (2022) - 2021
- [j31]Sankalp Jain
Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods. J. Chem. Inf. Model. 61(2): 653-663 (2021) - [j30]Matthias Rarey
Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space. J. Chem. Inf. Model. 61(4): 1531-1532 (2021) - 2020
- [j29]Leonid A. Stolbov
AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activity. Bioinform. 36(3): 978-979 (2020) - [j28]Victorien Delannée
ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding. J. Cheminformatics 12(1): 72 (2020) - [j27]Devendra K. Dhaked
Tautomer Database: A Comprehensive Resource for Tautomerism Analyses. J. Chem. Inf. Model. 60(3): 1090-1100 (2020) - [j26]Devendra K. Dhaked
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2. J. Chem. Inf. Model. 60(3): 1253-1275 (2020) - [j25]Philip N. Judson
Adapting CHMTRN (CHeMistry TRaNslator) for a New Use. J. Chem. Inf. Model. 60(7): 3336-3341 (2020) - [j24]Dmitry S. Druzhilovskiy, Leonid A. Stolbov
Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical Libraries. Supercomput. Front. Innov. 7(3) (2020)
2010 – 2019
- 2019
- [j23]Olga A. Tarasova
Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications. J. Chem. Inf. Model. 59(9): 3635-3644 (2019) - 2016
- [j22]Laura Guasch
Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples. J. Chem. Inf. Model. 56(11): 2149-2161 (2016) - 2015
- [j21]Olga A. Tarasova
QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors. J. Chem. Inf. Model. 55(7): 1388-1399 (2015) - 2014
- [j20]Alexey V. Zakharov, Megan L. Peach
QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem. J. Chem. Inf. Model. 54(3): 705-712 (2014) - [j19]Alexey V. Zakharov, Megan L. Peach
A New Approach to Radial Basis Function Approximation and Its Application to QSAR. J. Chem. Inf. Model. 54(3): 713-719 (2014) - [j18]Laura Guasch
Enumeration of Ring-Chain Tautomers Based on SMIRKS Rules. J. Chem. Inf. Model. 54(9): 2423-2432 (2014) - 2012
- [j17]Markus Sitzmann, Iwona E. Weidlich
PDB Ligand Conformational Energies Calculated Quantum-Mechanically. J. Chem. Inf. Model. 52(3): 739-756 (2012) - [c2]Igor V. Filippov, Dmitry Katsubo, Marc C. Nicklaus:
Optical Structure Recognition Application Entry to CLEF-IP 2012. CLEF (Online Working Notes/Labs/Workshop) 2012 - 2011
- [c1]Igor V. Filippov, Dmitry Katsubo, Marc C. Nicklaus:
Optical Structure Recognition Application Entry in Image2Structure Task. TREC 2011 - 2010
- [j16]Markus Sitzmann, Wolf-Dietrich Ihlenfeldt, Marc C. Nicklaus
Tautomerism in large databases. J. Comput. Aided Mol. Des. 24(6-7): 521-551 (2010)
2000 – 2009
- 2009
- [j15]Megan L. Peach
Combining docking with pharmacophore filtering for improved virtual screening. J. Cheminformatics 1: 6 (2009) - [j14]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): 740-743 (2009) - [j13]Chenzhong Liao
Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances. J. Chem. Inf. Model. 49(12): 2801-2812 (2009) - 2004
- [j12]Rajeshri G. Karki, Yun Tang, Terrence R. Burke Jr.
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): 739-760 (2004) - [j11]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): 1752-1762 (2004) - 2003
- [j10]Vladimir Poroikov
PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser. J. Chem. Inf. Comput. Sci. 43(1): 228-236 (2003) - 2002
- [j9]Wolf-Dietrich Ihlenfeldt, Johannes H. Voigt, Bruno Bienfait, Frank Oellien
Enhanced CACTVS Browser of the Open NCI Database. J. Chem. Inf. Comput. Sci. 42(1): 46-57 (2002) - 2001
- [j8]Johannes H. Voigt, Bruno Bienfait, Shaomeng Wang
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases. J. Chem. Inf. Comput. Sci. 41(3): 702-712 (2001)
1990 – 1999
- 1998
- [j7]Marc C. Nicklaus
Computational Chemistry on Commodity-Type Computers. J. Chem. Inf. Comput. Sci. 38(5): 893-905 (1998) - 1997
- [j6]Marc C. Nicklaus:
Conformational energies calculated by the molecular mechanics program CHARMm. J. Comput. Chem. 18(8): 1056-1060 (1997) - 1996
- [j5]George W. A. Milne, Shaomeng Wang
Molecular Modeling in the Discovery of Drug Leads. J. Chem. Inf. Comput. Sci. 36(4): 726-730 (1996) - 1994
- [j4]George W. A. Milne, Marc C. Nicklaus
National Cancer Institute Drug Information System 3D Database. J. Chem. Inf. Comput. Sci. 34(5): 1219-1224 (1994) - 1993
- [j3]Marissa A. Hendrickson
CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic data. J. Chem. Inf. Comput. Sci. 33(1): 155-163 (1993) - [j2]Marc C. Nicklaus
Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with x-ray crystallographic data. J. Chem. Inf. Comput. Sci. 33(4): 639-646 (1993) - 1992
- [j1]Marc C. Nicklaus
QSAR of conformationally flexible molecules: Comparative molecular field analysis of protein-tyrosine kinase inhibitors. J. Comput. Aided Mol. Des. 6(5): 487-504 (1992)
Coauthor Index
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