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 …
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 …
targets. The majority of therapeutic targets for low molecular weight (small molecule) drugs …
How accurately can one predict drug binding modes using AlphaFold models?
Computational prediction of protein structure has been pursued intensely for decades,
motivated largely by the goal of using structural models for drug discovery. Recently …
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
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 …
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 …
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 …
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 …
structure prediction with vastly enhanced accuracy that eclipses that of all past methods and …
[PDF][PDF] Accurate protein structure prediction: what comes next
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 …
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
The function of proteins can often be inferred from their three-dimensional structures.
Experimental structural biologists spent decades studying these structures, but the …
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 …
biological sequence data and artificial intelligence (AI). AlphaFold has appended projects …