Merging ligand-based and structure-based methods in drug discovery: An overview of combined virtual screening approaches
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …
of computational approaches, which are generally classified as ligand-based (LB) and …
Targeting protein-protein interactions with low molecular weight and short peptide modulators: insights on disease pathways and starting points for drug discovery
D Trisciuzzi, BO Villoutreix, L Siragusa… - Expert Opinion on …, 2023 - Taylor & Francis
ABSTRACT Introduction Protein-protein interactions (PPIs) have been often considered
undruggable targets although they are attractive for the discovery of new therapeutics. The …
undruggable targets although they are attractive for the discovery of new therapeutics. The …
Artificial intelligence, machine learning, and deep learning in real-life drug design cases
C Muller, O Rabal, C Diaz Gonzalez - Artificial intelligence in drug design, 2022 - Springer
The discovery and development of drugs is a long and expensive process with a high
attrition rate. Computational drug discovery contributes to ligand discovery and optimization …
attrition rate. Computational drug discovery contributes to ligand discovery and optimization …
DLiP-PPI library: An integrated chemical database of small-to-medium-sized molecules targeting protein–protein interactions
K Ikeda, Y Maezawa, T Yonezawa, Y Shimizu… - Frontiers in …, 2023 - frontiersin.org
Protein–protein interactions (PPIs) are recognized as important targets in drug discovery.
The characteristics of molecules that inhibit PPIs differ from those of small-molecule …
The characteristics of molecules that inhibit PPIs differ from those of small-molecule …
Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9
Cytochrome P450 2C9 (CYP2C9) is a major drug-metabolizing enzyme that represents 20%
of the hepatic CYPs and is responsible for the metabolism of 15% of drugs. A general …
of the hepatic CYPs and is responsible for the metabolism of 15% of drugs. A general …
[HTML][HTML] Resources and computational strategies to advance small molecule SARS-CoV-2 discovery: Lessons from the pandemic and preparing for future health …
N Singh, BO Villoutreix - Computational and Structural Biotechnology …, 2021 - Elsevier
There is an urgent need to identify new therapies that prevent SARS-CoV-2 infection and
improve the outcome of COVID-19 patients. This pandemic has thus spurred intensive …
improve the outcome of COVID-19 patients. This pandemic has thus spurred intensive …
Machine learning models to predict protein–protein interaction inhibitors
BI Díaz-Eufracio, JL Medina-Franco - Molecules, 2022 - mdpi.com
Protein–protein interaction (PPI) inhibitors have an increasing role in drug discovery. It is
hypothesized that machine learning (ML) algorithms can classify or identify PPI inhibitors …
hypothesized that machine learning (ML) algorithms can classify or identify PPI inhibitors …
Analysis of physicochemical properties of protein–protein interaction modulators suggests stronger alignment with the “rule of five”
Despite the important roles played by protein–protein interactions (PPIs) in disease, they
have been long considered as 'undruggable'. However, recent advances have suggested …
have been long considered as 'undruggable'. However, recent advances have suggested …
A Hybrid Docking and Machine Learning Approach to Enhance the Performance of Virtual Screening Carried out on Protein–Protein Interfaces
N Singh, BO Villoutreix - International Journal of Molecular Sciences, 2022 - mdpi.com
The modulation of protein–protein interactions (PPIs) by small chemical compounds is
challenging. PPIs play a critical role in most cellular processes and are involved in …
challenging. PPIs play a critical role in most cellular processes and are involved in …
A highly sensitive cell-based luciferase assay for high-throughput automated screening of SARS-CoV-2 nsp5/3CLpro inhibitors
KY Chen, T Krischuns, LO Varga, E Harigua-Souiai… - Antiviral Research, 2022 - Elsevier
Effective drugs against SARS-CoV-2 are urgently needed to treat severe cases of infection
and for prophylactic use. The main viral protease (nsp5 or 3CLpro) represents an attractive …
and for prophylactic use. The main viral protease (nsp5 or 3CLpro) represents an attractive …