Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects-Reference-Cited by-同舟云学术

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Published:2020-08-19 Issue:11 Volume:60 Page:5457-5474
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Schindler Christina E. M.¹^ORCID,Baumann Hannah¹,Blum Andreas¹,Böse Dietrich¹,Buchstaller Hans-Peter¹^ORCID,Burgdorf Lars¹,Cappel Daniel²^ORCID,Chekler Eugene³,Czodrowski Paul¹^ORCID,Dorsch Dieter¹,Eguida Merveille K. I.¹,Follows Bruce³,Fuchß Thomas¹,Grädler Ulrich¹,Gunera Jakub¹,Johnson Theresa³,Jorand Lebrun Catherine³,Karra Srinivasa³,Klein Markus¹,Knehans Tim¹,Koetzner Lisa¹,Krier Mireille¹,Leiendecker Matthias¹,Leuthner Birgitta¹,Li Liwei³,Mochalkin Igor³,Musil Djordje¹,Neagu Constantin³,Rippmann Friedrich¹^ORCID,Schiemann Kai¹,Schulz Robert¹⁴,Steinbrecher Thomas²,Tanzer Eva-Maria³,Unzue Lopez Andrea¹,Viacava Follis Ariele³,Wegener Ansgar¹,Kuhn Daniel¹

Affiliation:

1. Merck KGaA, Frankfurter Strasse 250, 64293 Darmstadt, Germany

2. Schrödinger GmbH, Q7 23, 68161 Mannheim, Germany

3. EMD Serono Research and Development Institute Inc., 45A Middlesex Turnpike, Billerica, Massachusetts 01821, United States

4. Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, 14195 Berlin, Germany

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00900

Reference99 articles.

1. Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations

2. Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2)

3. Advances in all atom sampling methods for modeling protein–ligand binding affinities

4. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Cited by 166 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Biomolecular simulations at the exascale: From drug design to organelles and beyond;Current Opinion in Structural Biology;2024-10

2. Automated Adaptive Absolute Binding Free Energy Calculations;Journal of Chemical Theory and Computation;2024-09-10

3. Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations;Journal of Chemical Theory and Computation;2024-09-03

4. NPEX: Never give up protein exploration with deep reinforcement learning;Journal of Molecular Graphics and Modelling;2024-09

5. Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening;Journal of Chemical Theory and Computation;2024-08-15