SophosQM: Accurate Binding Affinity Prediction in Compound Optimization
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.2c08132
Abstract: The optimization of compounds’ binding affinity for a biological target is a crucial aspect of the drug development process. Being able to accurately predict binding energies in advance of synthesizing compounds would have a massive… read more here.
Keywords: binding affinity; affinity; sophosqm; affinity prediction ... See more keywords
SAM-DTA: a sequence-agnostic model for drug-target binding affinity prediction
Sign Up to like & getrecommendations! Published in 2022 at "Briefings in bioinformatics"
DOI: 10.1093/bib/bbac533
Abstract: Drug-target binding affinity prediction is a fundamental task for drug discovery and has been studied for decades. Most methods follow the canonical paradigm that processes the inputs of the protein (target) and the ligand (drug)… read more here.
Keywords: binding affinity; drug target; sequence; target binding ... See more keywords
Improving drug-target affinity prediction via feature fusion and knowledge distillation.
Sign Up to like & getrecommendations! Published in 2023 at "Briefings in bioinformatics"
DOI: 10.1093/bib/bbad145
Abstract: Rapid and accurate prediction of drug-target affinity can accelerate and improve the drug discovery process. Recent studies show that deep learning models may have the potential to provide fast and accurate drug-target affinity prediction. However,… read more here.
Keywords: drug target; prediction; drug; affinity prediction ... See more keywords
DeepDTA: deep drug–target binding affinity prediction
Sign Up to like & getrecommendations! Published in 2018 at "Bioinformatics"
DOI: 10.1093/bioinformatics/bty593
Abstract: Motivation The identification of novel drug‐target (DT) interactions is a substantial part of the drug discovery process. Most of the computational methods that have been proposed to predict DT interactions have focused on binary classification,… read more here.
Keywords: affinity prediction; drug target; binding affinity; affinity ... See more keywords
A simple spatial extension to the extended connectivity interaction features for binding affinity prediction
Sign Up to like & getrecommendations! Published in 2022 at "Royal Society Open Science"
DOI: 10.1098/rsos.211745
Abstract: The representation of the protein-ligand complexes used in building machine learning models play an important role in the accuracy of binding affinity prediction. The Extended Connectivity Interaction Features (ECIF) is one such representation. We report… read more here.
Keywords: extended connectivity; binding affinity; affinity prediction; interaction features ... See more keywords
Improving the accuracy of high-throughput protein-protein affinity prediction may require better training data
Sign Up to like & getrecommendations! Published in 2017 at "BMC Bioinformatics"
DOI: 10.1186/s12859-017-1533-z
Abstract: BackgroundOne goal of structural biology is to understand how a protein’s 3-dimensional conformation determines its capacity to interact with potential ligands. In the case of small chemical ligands, deconstructing a static protein-ligand complex into its… read more here.
Keywords: affinity prediction; protein affinity; protein protein; affinity ... See more keywords