Artificial intelligence in the prediction of protein–ligand interactions: recent advances and future directions
New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …
Machine learning approaches and their applications in drug discovery and design
S Priya, G Tripathi, DB Singh, P Jain… - Chemical Biology & …, 2022 - Wiley Online Library
This review is focused on several machine learning approaches used in chemoinformatics.
Machine learning approaches provide tools and algorithms to improve drug discovery. Many …
Machine learning approaches provide tools and algorithms to improve drug discovery. Many …
PrankWeb 3: accelerated ligand-binding site predictions for experimental and modelled protein structures
Abstract Knowledge of protein–ligand binding sites (LBSs) enables research ranging from
protein function annotation to structure-based drug design. To this end, we have previously …
protein function annotation to structure-based drug design. To this end, we have previously …
ProteinsPlus: interactive analysis of protein–ligand binding interfaces
K Schöning-Stierand, K Diedrich… - Nucleic acids …, 2020 - academic.oup.com
Due to the increasing amount of publicly available protein structures searching, enriching
and investigating these data still poses a challenging task. The Proteins Plus web service …
and investigating these data still poses a challenging task. The Proteins Plus web service …
Binding site detection remastered: enabling fast, robust, and reliable binding site detection and descriptor calculation with DoGSite3
Binding site prediction on protein structures is a crucial step in early phase drug discovery
whenever experimental or predicted structure models are involved. DoGSite belongs to the …
whenever experimental or predicted structure models are involved. DoGSite belongs to the …
The AP2/ERF Gene Family in Triticum durum: Genome-Wide Identification and Expression Analysis under Drought and Salinity Stresses
Members of the AP2/ERF transcription factor family play critical roles in plant development,
biosynthesis of key metabolites, and stress response. A detailed study was performed to …
biosynthesis of key metabolites, and stress response. A detailed study was performed to …
Along the allostery stream: Recent advances in computational methods for allosteric drug discovery
Allostery is a universal, biological phenomenon in which orthosteric sites are fine‐tuned by
topologically distal allosteric sites triggered by perturbations, such as ligand binding, residue …
topologically distal allosteric sites triggered by perturbations, such as ligand binding, residue …
CogMol: Target-specific and selective drug design for COVID-19 using deep generative models
V Chenthamarakshan, P Das… - Advances in …, 2020 - proceedings.neurips.cc
The novel nature of SARS-CoV-2 calls for the development of efficient de novo drug design
approaches. In this study, we propose an end-to-end framework, named CogMol (Controlled …
approaches. In this study, we propose an end-to-end framework, named CogMol (Controlled …
Production and characterization of bioactive peptides in fermented soybean meal produced using proteolytic Bacillus species isolated from kinema
R Kumari, N Sharma, S Sharma, S Samurailatpam… - Food Chemistry, 2023 - Elsevier
The study aims to enhance the functional properties of soybean meal (SBM) using potent
proteolytic Bacillus strains isolated from kinema, a traditional fermented soybean product of …
proteolytic Bacillus strains isolated from kinema, a traditional fermented soybean product of …
Identification of Small Molecule Inhibitors of the Deubiquitinating Activity of the SARS-CoV-2 Papain-Like Protease: in silico Molecular Docking Studies and in vitro …
COVID-19 is an ongoing pandemic caused by the SARS-CoV-2 virus with important political,
socio-economic, and public health consequences. Inhibiting replication represents an …
socio-economic, and public health consequences. Inhibiting replication represents an …