Artificial intelligence in virtual screening: Models versus experiments
A typical drug discovery project involves identifying active compounds with significant
binding potential for selected disease-specific targets. Experimental high-throughput …
binding potential for selected disease-specific targets. Experimental high-throughput …
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 …
Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants
The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in
March 2020 by the World Health Organization (WHO). Structure-Based Drug Design …
March 2020 by the World Health Organization (WHO). Structure-Based Drug Design …
Revolutionizing medicinal chemistry: the application of artificial intelligence (AI) in early drug discovery
Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical
industry and research, where it has been utilized to efficiently identify new chemical entities …
industry and research, where it has been utilized to efficiently identify new chemical entities …
Computer-aided drug design and drug discovery: a prospective analysis
In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges
as a transformative force, bridging the realms of biology and technology. This paper …
as a transformative force, bridging the realms of biology and technology. This paper …
A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function
The recently reported machine learning-or deep learning-based scoring functions (SFs)
have shown exciting performance in predicting protein–ligand binding affinities with fruitful …
have shown exciting performance in predicting protein–ligand binding affinities with fruitful …
Keeping pace with the explosive growth of chemical libraries with structure‐based virtual screening
J Kuan, M Radaeva, A Avenido… - Wiley …, 2023 - Wiley Online Library
Recent efforts to synthetically expand drug‐like chemical libraries have led to the
emergence of unprecedently large virtual databases. This surge of make‐on‐demand …
emergence of unprecedently large virtual databases. This surge of make‐on‐demand …
In silico analysis of the apoptotic and HPV inhibitory roles of some selected phytochemicals detected from the rhizomes of greater cardamom
Occurrence of cervical cancer, caused due to persistent human papilloma virus (HPV)
infection, is common in women of developing countries. As the conventional treatments are …
infection, is common in women of developing countries. As the conventional treatments are …
DLPacker: Deep learning for prediction of amino acid side chain conformations in proteins
Prediction of side chain conformations of amino acids in proteins (also termed “packing”) is
an important and challenging part of protein structure prediction with many interesting …
an important and challenging part of protein structure prediction with many interesting …
Multi-and many-objective optimization: present and future in de novo drug design
de novo Drug Design (dnDD) aims to create new molecules that satisfy multiple conflicting
objectives. Since several desired properties can be considered in the optimization process …
objectives. Since several desired properties can be considered in the optimization process …