[HTML][HTML] The role of ai in drug discovery: challenges, opportunities, and strategies
A Blanco-Gonzalez, A Cabezon, A Seco-Gonzalez… - Pharmaceuticals, 2023 - mdpi.com
Artificial intelligence (AI) has the potential to revolutionize the drug discovery process,
offering improved efficiency, accuracy, and speed. However, the successful application of AI …
offering improved efficiency, accuracy, and speed. However, the successful application of AI …
Modeling conformational states of proteins with AlphaFold
Many proteins exert their function by switching among different structures. Knowing the
conformational ensembles affiliated with these states is critical to elucidate key mechanistic …
conformational ensembles affiliated with these states is critical to elucidate key mechanistic …
[HTML][HTML] AlphaFold2 and its applications in the fields of biology and medicine
Z Yang, X Zeng, Y Zhao, R Chen - Signal Transduction and Targeted …, 2023 - nature.com
Abstract AlphaFold2 (AF2) is an artificial intelligence (AI) system developed by DeepMind
that can predict three-dimensional (3D) structures of proteins from amino acid sequences …
that can predict three-dimensional (3D) structures of proteins from amino acid sequences …
Protein folds vs. protein folding: Differing questions, different challenges
Protein fold prediction using deep-learning artificial intelligence (AI) has transformed the
field of protein structure prediction (1–3). By combining physical and geometric constraints …
field of protein structure prediction (1–3). By combining physical and geometric constraints …
[HTML][HTML] AlphaFold, allosteric, and orthosteric drug discovery: Ways forward
R Nussinov, M Zhang, Y Liu, H Jang - Drug Discovery Today, 2023 - Elsevier
Drug discovery is arguably a highly challenging and significant interdisciplinary aim. The
stunning success of the artificial intelligence-powered AlphaFold, whose latest version is …
stunning success of the artificial intelligence-powered AlphaFold, whose latest version is …
Benchmarking refined and unrefined AlphaFold2 structures for hit discovery
The recently developed AlphaFold2 (AF2) algorithm predicts proteins' 3D structures from
amino acid sequences. The open AlphaFold protein structure database covers the complete …
amino acid sequences. The open AlphaFold protein structure database covers the complete …
Towards predicting equilibrium distributions for molecular systems with deep learning
Advances in deep learning have greatly improved structure prediction of molecules.
However, many macroscopic observations that are important for real-world applications are …
However, many macroscopic observations that are important for real-world applications are …
[HTML][HTML] Protein structure and folding pathway prediction based on remote homologs recognition using PAthreader
Recognition of remote homologous structures is a necessary module in AlphaFold2 and is
also essential for the exploration of protein folding pathways. Here, we propose a method …
also essential for the exploration of protein folding pathways. Here, we propose a method …
[HTML][HTML] Predicting equilibrium distributions for molecular systems with deep learning
Advances in deep learning have greatly improved structure prediction of molecules.
However, many macroscopic observations that are important for real-world applications are …
However, many macroscopic observations that are important for real-world applications are …
Advancing targeted protein degradation via multiomics profiling and artificial intelligence
M Duran-Frigola, M Cigler… - Journal of the American …, 2023 - ACS Publications
Only around 20% of the human proteome is considered to be druggable with small-molecule
antagonists. This leaves some of the most compelling therapeutic targets outside the reach …
antagonists. This leaves some of the most compelling therapeutic targets outside the reach …