Search

Categories

Biological and Medicinal Chemistry

(2)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Keywords

Authors

Andrius Bernatavicius

4 results in Authors: Andrius Bernatavicius

Theoretical and Computational Chemistry

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Version 1 posted 05 March 2024

573

Downloads

Theoretical and Computational Chemistry

Docking-informed machine learning for kinome wide affinity prediction

Jordy Schifferstein, Andrius Bernatavicius, Antonius P.A. Janssen

Version 1 posted 03 April 2024

397

Downloads

Theoretical and Computational Chemistry

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, Olivier J. M. Béquignon, Marina Gorostiola González, Remco L. van den Broek, Andrius Bernatavicius, J. G. Coen van Hasselt, Piet. H. van der Graaf, Gerard J. P. van Westen

Version 1 posted 05 March 2024

238

Downloads

Theoretical and Computational Chemistry

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

Andrius Bernatavicius, Martin Šícho, Antonius Janssen, Alan Kai Hassen, Mike Preuss, Gerard van Westen

Version 2 posted 18 April 2024

664

Downloads