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 …

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 …

Biasing AlphaFold2 to predict GPCRs and kinases with user-defined functional or structural properties

D Sala, PW Hildebrand, J Meiler - Frontiers in Molecular Biosciences, 2023 - frontiersin.org
Determining the three-dimensional structure of proteins in their native functional states has
been a longstanding challenge in structural biology. While integrative structural biology has …

Protein structure prediction: conventional and deep learning perspectives

VA Jisna, PB Jayaraj - The protein journal, 2021 - Springer
Protein structure prediction is a way to bridge the sequence-structure gap, one of the main
challenges in computational biology and chemistry. Predicting any protein's accurate …

[HTML][HTML] Before and after AlphaFold2: An overview of protein structure prediction

LMF Bertoline, AN Lima, JE Krieger… - Frontiers in …, 2023 - frontiersin.org
Three-dimensional protein structure is directly correlated with its function and its
determination is critical to understanding biological processes and addressing human …

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 …

[PDF][PDF] Accurate protein structure prediction: what comes next

C Seok, M Baek, M Steinegger, H Park, GR Lee, J Won - 2021 - scholar.archive.org
Protein structure prediction has become extremely accurate, and its results are now
comparable with those of experimental methods for a large number of proteins. However …

[HTML][HTML] The opportunities and challenges posed by the new generation of deep learning-based protein structure predictors

M Varadi, N Bordin, C Orengo, S Velankar - Current Opinion in Structural …, 2023 - Elsevier
The function of proteins can often be inferred from their three-dimensional structures.
Experimental structural biologists spent decades studying these structures, but the …

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 …