Ola Engkvist

36PUBLICATIONS
132CO-AUTHORS
Computational chemistryTheoretical quantum chemistryBiomolecular modelling and designProteins and peptidesData security and protection
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Publications (36)

|Jun 05, 2026
A Return to the Logic-First Spirit of Corey's Retrosynthetic Analysis, Now Implemented in Modern Data-Driven CASP.

|Apr 20, 2026
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations.

|Sep 11, 2025
Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery.

Jeremy R Ash, Cas Wognum, Raquel Rodríguez-Pérez

|Sep 10, 2025
From concept to chemistry: integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning.

Gökçe Geylan, Mikhail Kabeshov, Samuel Genheden

|Apr 18, 2025
PepINVENT: generative peptide design beyond natural amino acids.

Gökçe Geylan, Jon Paul Janet, Alessandro Tibo

|Mar 27, 2025
Publishing neural networks in drug discovery might compromise training data privacy.

Fabian P Krüger, Johan Östman, Lewis Mervin

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Frequent Collaborators

6 joint publications

Lewis Mervin

4 joint publications

Esben Jannik Bjerrum

4 joint publications

Jon Paul Janet

3 joint publications

Amol Thakkar