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pro vyhledávání: '"Morris Garrett M"'
Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and, with data-dr
Externí odkaz:
http://arxiv.org/abs/2407.11942
Extended-connectivity fingerprints (ECFPs) are a ubiquitous tool in current cheminformatics and molecular machine learning, and one of the most prevalent molecular feature extraction techniques used for chemical prediction. Atom features learned by g
Externí odkaz:
http://arxiv.org/abs/2403.17954
The last few years have seen the development of numerous deep learning-based protein-ligand docking methods. They offer huge promise in terms of speed and accuracy. However, despite claims of state-of-the-art performance in terms of crystallographic
Externí odkaz:
http://arxiv.org/abs/2308.05777
Autor:
Klarner, Leo, Rudner, Tim G. J., Reutlinger, Michael, Schindler, Torsten, Morris, Garrett M., Deane, Charlotte, Teh, Yee Whye
Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role. However, real-world drug discovery tasks are often characterized by a scarc
Externí odkaz:
http://arxiv.org/abs/2307.15073
Publikováno v:
Journal of Cheminformatics 15.1 (2023): 47
Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs). It has been hypothesised that quantitative structure-activi
Externí odkaz:
http://arxiv.org/abs/2301.13644
Publikováno v:
Journal of Cheminformatics, Vol 4, Iss Suppl 1, p P7 (2012)
Externí odkaz:
https://doaj.org/article/014c007feb3e481db7e2c43abac782c3
Autor:
Outeiral, Carlos, Strahm, Martin, Shi, Jiye, Morris, Garrett M., Benjamin, Simon C., Deane, Charlotte M.
Publikováno v:
WIREs Computational Molecular Science, 2020
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific disciplines
Externí odkaz:
http://arxiv.org/abs/2005.12792
Autor:
Outeiral, Carlos, Morris, Garrett M., Shi, Jiye, Strahm, Martin, Benjamin, Simon C., Deane, Charlotte M.
Protein folding is a central challenge in computational biology, with important applications in molecular biology, drug discovery and catalyst design. As a hard combinatorial optimisation problem, it has been studied as a potential target problem for
Externí odkaz:
http://arxiv.org/abs/2004.01118
Akademický článek
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Autor:
Saphire, Erica Ollmann, Pantophlet, Ralph, Zwick, Michael B., Morris, Garrett M., Rudd, Pauline M., Dwek, Raymond A., Stanfield, Robyn L., Burton, Dennis R., Wilson, Ian A.
Publikováno v:
Science, 2001 Aug 01. 293(5532), 1155-1159.
Externí odkaz:
https://www.jstor.org/stable/3084388