Marc C. Nicklaus

Orcid: 0000-0002-4775-7030

According to our database1, Marc C. Nicklaus authored at least 36 papers between 1992 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual libraries.
J. Comput. Aided Mol. Des., December, 2024

2022
Exploration of Ultralarge Compound Collections for Drug Discovery.
J. Chem. Inf. Model., 2022

Special Issue on Reaction Informatics and Chemical Space.
J. Chem. Inf. Model., 2022

2021
Call for Papers for the Special Issue: From Reaction Informatics to Chemical Space.
J. Chem. Inf. Model., 2021

Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods.
J. Chem. Inf. Model., 2021

2020
Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical Libraries.
Supercomput. Front. Innov., 2020

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use.
J. Chem. Inf. Model., 2020

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.
J. Chem. Inf. Model., 2020

Tautomer Database: A Comprehensive Resource for Tautomerism Analyses.
J. Chem. Inf. Model., 2020

ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.
J. Cheminformatics, 2020

AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activity.
Bioinform., 2020

2019
Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications.
J. Chem. Inf. Model., 2019

2016
Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples.
J. Chem. Inf. Model., 2016

2015
QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors.
J. Chem. Inf. Model., 2015

2014
A New Approach to Radial Basis Function Approximation and Its Application to QSAR.
J. Chem. Inf. Model., 2014

QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem.
J. Chem. Inf. Model., 2014

Enumeration of Ring-Chain Tautomers Based on SMIRKS Rules.
J. Chem. Inf. Model., 2014

2012
PDB Ligand Conformational Energies Calculated Quantum-Mechanically.
J. Chem. Inf. Model., 2012

Optical Structure Recognition Application Entry to CLEF-IP 2012.
Proceedings of the CLEF 2012 Evaluation Labs and Workshop, 2012

2011
Optical Structure Recognition Application Entry in Image2Structure Task.
Proceedings of The Twentieth Text REtrieval Conference, 2011

2010
Tautomerism in large databases.
J. Comput. Aided Mol. Des., 2010

2009
Comparison of Nine Programs Predicting p<i>K</i><sub>a</sub> Values of Pharmaceutical Substances.
J. Chem. Inf. Model., 2009

Optical Structure Recognition Software To Recover Chemical Information: OSRA, An Open Source Solution.
J. Chem. Inf. Model., 2009

Combining docking with pharmacophore filtering for improved virtual screening.
J. Cheminformatics, 2009

2004
PROSIT: Pseudo-Rotational Online Service and Interactive Tool, Applied to a Conformational Survey of Nucleosides and Nucleotides.
J. Chem. Inf. Model., 2004

Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design.
J. Comput. Aided Mol. Des., 2004

2003
PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser.
J. Chem. Inf. Comput. Sci., 2003

2002
Enhanced CACTVS Browser of the Open NCI Database.
J. Chem. Inf. Comput. Sci., 2002

2001
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases.
J. Chem. Inf. Comput. Sci., 2001

1998
Computational Chemistry on Commodity-Type Computers.
J. Chem. Inf. Comput. Sci., 1998

1997
Conformational energies calculated by the molecular mechanics program CHARMm.
J. Comput. Chem., 1997

1996
Molecular Modeling in the Discovery of Drug Leads.
J. Chem. Inf. Comput. Sci., 1996

1994
National Cancer Institute Drug Information System 3D Database.
J. Chem. Inf. Comput. Sci., 1994

1993
Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with x-ray crystallographic data.
J. Chem. Inf. Comput. Sci., 1993

CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic data.
J. Chem. Inf. Comput. Sci., 1993

1992
QSAR of conformationally flexible molecules: Comparative molecular field analysis of protein-tyrosine kinase inhibitors.
J. Comput. Aided Mol. Des., 1992


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