Chemical Space Exploration with Active Learning and Alchemical Free Energies-Reference-Cited by-同舟云学术

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Published:2022-09-23 Issue:10 Volume:18 Page:6259-6270
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Khalak Yuriy¹,Tresadern Gary²^ORCID,Hahn David F.²,de Groot Bert L.¹^ORCID,Gapsys Vytautas¹^ORCID

Affiliation:

1. Computational Biomolecular Dynamics Group, Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Am Fassberg 11, D-37077 Göttingen, Germany

2. Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, 2340 Beerse, Belgium

Funder

Agentschap Innoveren en Ondernemen

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00752

Reference65 articles.

1. Estimation of the size of drug-like chemical space based on GDB-17 data

2. Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

3. Bidirectional Molecule Generation with Recurrent Neural Networks

4. REINVENT 2.0: An AI Tool for De Novo Drug Design

5. Applications of Deep Learning in Molecule Generation and Molecular Property Prediction

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