James Wellnitz

10PUBLICATIONS
50CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsEvolutionary computationRequirements engineeringBiomolecular modelling and designSatisfiability and optimisation
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Publications (10)

|Nov 19, 2025
Expansion of DNA-Encoded Library Hits Using Generative Chemistry and Ultra-Large Compound Catalogs.

Brandon Novy, Shu-Hang Lin, Devan J Shell

|Oct 06, 2025
Enabling Open Machine Learning of Deoxyribonucleic Acid-Encoded Library Selections to Accelerate the Discovery of Small Molecule Protein Binders.

James Wellnitz, Shabbir Ahmad, Nabin Bagale

|Mar 10, 2025
Open-Source DNA-Encoded Library informatics Package for Design, Decoding, and Analysis: DELi.

James Wellnitz, Brandon Novy, Travis Maxfield

|Nov 26, 2024
A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents.

Ricardo Scheufen Tieghi, José Teófilo Moreira-Filho, Holli-Joi Martin

|Jul 04, 2024
A data science roadmap for open science organizations engaged in early-stage drug discovery.

Kristina Edfeldt, Aled M Edwards, Ola Engkvist

|May 20, 2024
STOPLIGHT: A Hit Scoring Calculator.

James Wellnitz, Holli-Joi Martin, Mohammad Anwar Hossain

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Frequent Collaborators

6 joint publications

Alexander Tropsha

4 joint publications

Eugene N Muratov

4 joint publications

Konstantin I Popov

3 joint publications

Marielle Rath