A practical guide to machine-learning scoring for structure-based virtual screening
Abstract Structure-based virtual screening (SBVS) via docking has been used to discover
active molecules for a range of therapeutic targets. Chemical and protein data sets that …
active molecules for a range of therapeutic targets. Chemical and protein data sets that …
Scoring functions for protein-ligand binding affinity prediction using structure-based deep learning: a review
The rapid and accurate in silico prediction of protein-ligand binding free energies or binding
affinities has the potential to transform drug discovery. In recent years, there has been a …
affinities has the potential to transform drug discovery. In recent years, there has been a …
Preparation and evaluation of chitosan/PVA based hydrogel films loaded with honey for wound healing application
In the present study, chitosan/polyvinyl alcohol (PVA)-based honey hydrogel films were
developed for potential wound healing application. The hydrogel films were developed by a …
developed for potential wound healing application. The hydrogel films were developed by a …
Relation: A deep generative model for structure-based de novo drug design
Deep learning (DL)-based de novo molecular design has recently gained considerable
traction. Many DL-based generative models have been successfully developed to design …
traction. Many DL-based generative models have been successfully developed to design …
A generalized protein–ligand scoring framework with balanced scoring, docking, ranking and screening powers
Applying machine learning algorithms to protein–ligand scoring functions has aroused
widespread attention in recent years due to the high predictive accuracy and affordable …
widespread attention in recent years due to the high predictive accuracy and affordable …
Conserved sites and recognition mechanisms of T1R1 and T2R14 receptors revealed by ensemble docking and molecular descriptors and fingerprints combined with …
Z Cui, N Zhang, T Zhou, X Zhou, H Meng… - Journal of Agricultural …, 2023 - ACS Publications
Taste peptides, as an important component of protein-rich foodstuffs, potentiate the nutrition
and taste of food. Thereinto, umami-and bitter-taste peptides have been ex tensively …
and taste of food. Thereinto, umami-and bitter-taste peptides have been ex tensively …
Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?
Binding affinity prediction largely determines the discovery efficiency of lead compounds in
drug discovery. Recently, machine learning (ML)-based approaches have attracted much …
drug discovery. Recently, machine learning (ML)-based approaches have attracted much …
TB-IECS: an accurate machine learning-based scoring function for virtual screening
Abstract Machine learning-based scoring functions (MLSFs) have shown potential for
improving virtual screening capabilities over classical scoring functions (SFs). Due to the …
improving virtual screening capabilities over classical scoring functions (SFs). Due to the …
[HTML][HTML] Inactive-enriched machine-learning models exploiting patent data improve structure-based virtual screening for PDL1 dimerizers
Abstract Introduction Small-molecule Programmable Cell Death Protein 1/Programmable
Death-Ligand 1 (PD1/PDL1) inhibition via PDL1 dimerization has the potential to lead to …
Death-Ligand 1 (PD1/PDL1) inhibition via PDL1 dimerization has the potential to lead to …
Machine Learning for Sequence and Structure-Based Protein–Ligand Interaction Prediction
Y Zhang, S Li, K Meng, S Sun - Journal of Chemical Information …, 2024 - ACS Publications
Developing new drugs is too expensive and time-consuming. Accurately predicting the
interaction between drugs and targets will likely change how the drug is discovered …
interaction between drugs and targets will likely change how the drug is discovered …