Larger training datasets have been shown to improve the accuracy of machine learning (ML)-based scoring functions (SFs) for structure-based virtual screening (SBVS). In addition, massive test sets for SBVS, known as ultra-large compound libraries, ha...
Scoring functions (SFs) based on complex machine learning (ML) algorithms have gradually emerged as a promising alternative to overcome the weaknesses of classical SFs. However, extensive efforts have been devoted to the development of SFs based on n...
Machine learning-based scoring functions (MLSFs) have attracted extensive attention recently and are expected to be potential rescoring tools for structure-based virtual screening (SBVS). However, a major concern nowadays is whether MLSFs trained for...
RAGE signal transduction via the RAGE-NF-κB signaling pathway is one of the mechanisms of inflammatory reactions that cause severe complications in diabetes mellitus. RAGE inhibitors are promising pharmacological compounds that require the developmen...
Gout is a common inflammatory arthritis associated with various comorbidities, such as cardiovascular disease and metabolic syndrome. Xanthine oxidase inhibitors (XOIs) have emerged as effective substances to control gout. Much attention has been giv...
BACKGROUND: Analysis of atomic coordinates of protein-ligand complexes can provide three-dimensional data to generate computational models to evaluate binding affinity and thermodynamic state functions. Application of machine learning techniques can ...
BACKGROUND: The elucidation of the structure of cyclin-dependent kinase 2 (CDK2) made it possible to develop targeted scoring functions for virtual screening aimed to identify new inhibitors for this enzyme. CDK2 is a protein target for the developme...
Journal of enzyme inhibition and medicinal chemistry
Dec 1, 2020
Cyclin-dependent kinase 2 (CDK2) is the family of Ser/Thr protein kinases that has emerged as a highly selective with low toxic cancer therapy target. A multistage virtual screening method combined by SVM, protein-ligand interaction fingerprints (PLI...
MOTIVATION: Partial atomic charges are usually used to calculate the electrostatic component of energy in many molecular modeling applications, such as molecular docking, molecular dynamics simulations, free energy calculations and so forth. High-lev...
Deep learning-based methods have been extensively developed to improve scoring performance in structure-based drug discovery. Extending multitask deep networks in addressing pharmaceutical problems shows remarkable improvements over single task netwo...