Utilizing graph machine learning within drug discovery and development
Graph machine learning (GML) is receiving growing interest within the pharmaceutical and
biotechnology industries for its ability to model biomolecular structures, the functional …
biotechnology industries for its ability to model biomolecular structures, the functional …
[HTML][HTML] The chemistry of snake venom and its medicinal potential
The fascination and fear of snakes dates back to time immemorial, with the first scientific
treatise on snakebite envenoming, the Brooklyn Medical Papyrus, dating from ancient Egypt …
treatise on snakebite envenoming, the Brooklyn Medical Papyrus, dating from ancient Egypt …
The HDOCK server for integrated protein–protein docking
Abstract The HDOCK server (http://hdock. phys. hust. edu. cn/) is a highly integrated suite of
homology search, template-based modeling, structure prediction, macromolecular docking …
homology search, template-based modeling, structure prediction, macromolecular docking …
Benchmarking AlphaFold for protein complex modeling reveals accuracy determinants
High‐resolution experimental structural determination of protein–protein interactions has led
to valuable mechanistic insights, yet due to the massive number of interactions and …
to valuable mechanistic insights, yet due to the massive number of interactions and …
Critical assessment of methods of protein structure prediction (CASP)—Round XIV
Critical assessment of structure prediction (CASP) is a community experiment to advance
methods of computing three‐dimensional protein structure from amino acid sequence. Core …
methods of computing three‐dimensional protein structure from amino acid sequence. Core …
TCRmodel2: high-resolution modeling of T cell receptor recognition using deep learning
The cellular immune system, which is a critical component of human immunity, uses T cell
receptors (TCRs) to recognize antigenic proteins in the form of peptides presented by major …
receptors (TCRs) to recognize antigenic proteins in the form of peptides presented by major …
Evaluation of AlphaFold antibody–antigen modeling with implications for improving predictive accuracy
High resolution antibody–antigen structures provide critical insights into immune recognition
and can inform therapeutic design. The challenges of experimental structural determination …
and can inform therapeutic design. The challenges of experimental structural determination …
Performance and its limits in rigid body protein-protein docking
The development of fast Fourier transform (FFT) algorithms enabled the sampling of billions
of complex conformations and thus revolutionized protein-protein docking. FFT-based …
of complex conformations and thus revolutionized protein-protein docking. FFT-based …
Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment
We present the results for CAPRI Round 50, the fourth joint CASP‐CAPRI protein assembly
prediction challenge. The Round comprised a total of twelve targets, including six dimers …
prediction challenge. The Round comprised a total of twelve targets, including six dimers …
Critical assessment of methods for predicting the 3D structure of proteins and protein complexes
Advances in a scientific discipline are often measured by small, incremental steps. In this
review, we report on two intertwined disciplines in the protein structure prediction field …
review, we report on two intertwined disciplines in the protein structure prediction field …