Marc C Nicklaus

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 10

Top Topics

Convolutional Neural Network

Crystal Structure

Top Venues

Journal of chemical information and modeling

Expert opinion on drug discovery

Journal of molecular recognition : JMR

Journal of cheminformatics

This page only lists publications with an associated author ORCID identifier.

Publications

Devendra Kumar Dhaked, Marc C Nicklaus
What impact does tautomerism have on drug discovery and development? Expert opinion on drug discovery (2024)
Wendy A Warr, Marc C Nicklaus, Christos A Nicolaou, Matthias Rarey
Exploration of Ultralarge Compound Collections for Drug Discovery. Journal of chemical information and modeling 62 (9) (2022)
Matthias Rarey, Marc C Nicklaus, Wendy A Warr
Special Issue on Reaction Informatics and Chemical Space. Journal of chemical information and modeling 62 (9) (2022)
Sankalp Jain, Vishal B Siramshetty, Vinicius M Alves, Eugene N Muratov, Nicole C Kleinstreuer, Alexander Trospsha, Marc C Nicklaus, Anton Simeonov, Alexey V Zakharov
Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods. Journal of chemical information and modeling 61 (2) (2021)
Devendra Kumar Dhaked, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, Marc C Nicklaus
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2. Journal of chemical information and modeling 60 (3) (2020)
Hitesh Patel, Wolf-Dietrich Ihlenfeldt, Philip N Judson, Yurii S Moroz, Yuri Pevzner, Megan L Peach, Victorien Delannée, Nadya I Tarasova, Marc C Nicklaus
SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules. Scientific data 7 (1) (2020)
Devendra Kumar Dhaked, Laura Guasch, Marc C Nicklaus
Tautomer Database: A Comprehensive Resource for Tautomerism Analyses. Journal of chemical information and modeling 60 (3) (2020)
Victorien Delannée, Marc C Nicklaus
ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding. Journal of cheminformatics 12 (1) (2020)
Sara N Journey, Stephanie L Alden, Will M Hewitt, Megan L Peach, Marc C Nicklaus, John S Schneekloth
Probing the hras-1Y i-motif with small molecules. MedChemComm 9 (12) (2018)
Megan L Peach, Raul E Cachau, Marc C Nicklaus
Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding. Journal of molecular recognition : JMR 30 (8) (2017)