Marc C Nicklaus

13PUBLICATIONS
21CO-AUTHORS
Formal methods for softwareData structures and algorithmsCheminformatics and quantitative structure-activity relationshipsComputational chemistryReaction engineering (excl. nuclear reactions)
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Publications (13)

|Jun 23, 2025
SAVI Space-combinatorial encoding of the billion-size synthetically accessible virtual inventory.

Malte Korn, Philip Judson, Raphael Klein

|Sep 24, 2024
Tautomeric Conflicts in Forty Small-Molecule Databases.

Devendra K Dhaked, Marc C Nicklaus

|Apr 14, 2022
Exploration of Ultralarge Compound Collections for Drug Discovery.

Wendy A Warr, Marc C Nicklaus, Christos A Nicolaou

|Feb 03, 2021
Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods.

Sankalp Jain, Vishal B Siramshetty, Vinicius M Alves

|Dec 09, 2020
ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.

Victorien Delannée, Marc C Nicklaus

|Nov 12, 2020
SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules.

Hitesh Patel, Wolf-Dietrich Ihlenfeldt, Philip N Judson

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