[HTML][HTML] AlphaFold, allosteric, and orthosteric drug discovery: Ways forward

R Nussinov, M Zhang, Y Liu, H Jang - Drug discovery today, 2023 - Elsevier
Highlights•AlphaFold models have rigid protein structures.•Advanced deep algorithms fed
relevant data can accurately predict structures.•Algorithmic advances can harness …

AlphaFold, artificial intelligence (AI), and allostery

R Nussinov, M Zhang, Y Liu, H Jang - The Journal of Physical …, 2022 - ACS Publications
AlphaFold has burst into our lives. A powerful algorithm that underscores the strength of
biological sequence data and artificial intelligence (AI). AlphaFold has appended projects …

What does AlphaFold mean for drug discovery?

A Mullard - Nature reviews drug discovery, 2021 - go.gale.com
What does AlphaFold mean for drug discovery? - Document - Gale Academic OneFile Use this
link to get back to this page. Copy Skip to Content Library Menu: Google Scholar Discovery …

Could AlphaFold revolutionize chemical therapeutics?

AB Tong, JD Burch, D McKay, C Bustamante… - Nature structural & …, 2021 - nature.com
To the Editor—Seeing is believing: the recent development of AlphaFold 1, 2 allows protein-
structure prediction with vastly enhanced accuracy that eclipses that of all past methods and …

The different ways through which specificity works in orthosteric and allosteric drugs

R Nussinov, CJ Tsai - Current pharmaceutical design, 2012 - ingentaconnect.com
Currently, there are two types of drugs on the market: orthosteric, which bind at the active
site; and allosteric, which bind elsewhere on the protein surface, and allosterically change …

[HTML][HTML] How accurately can one predict drug binding modes using AlphaFold models?

M Karelina, JJ Noh, RO Dror - Elife, 2023 - elifesciences.org
Computational prediction of protein structure has been pursued intensely for decades,
motivated largely by the goal of using structural models for drug discovery. Recently …

Benchmarking AlphaFold‐enabled molecular docking predictions for antibiotic discovery

F Wong, A Krishnan, EJ Zheng, H Stärk… - Molecular systems …, 2022 - embopress.org
Efficient identification of drug mechanisms of action remains a challenge. Computational
docking approaches have been widely used to predict drug binding targets; yet, such …

AI-based protein structure prediction in drug discovery: impacts and challenges

M Schauperl, RA Denny - Journal of Chemical Information and …, 2022 - ACS Publications
Proteins are the molecular machinery of the human body, and their malfunctioning is often
responsible for diseases, making them crucial targets for drug discovery. The three …

AlphaFold2 protein structure prediction: Implications for drug discovery

N Borkakoti, JM Thornton - Current opinion in structural biology, 2023 - Elsevier
The drug discovery process involves designing compounds to selectively interact with their
targets. The majority of therapeutic targets for low molecular weight (small molecule) drugs …

[HTML][HTML] A unified view of “how allostery works”

CJ Tsai, R Nussinov - PLoS computational biology, 2014 - journals.plos.org
The question of how allostery works was posed almost 50 years ago. Since then it has been
the focus of much effort. This is for two reasons: first, the intellectual curiosity of basic science …