Drug design by pharmacophore and virtual screening approach
Computer-aided drug discovery techniques reduce the time and the costs needed to
develop novel drugs. Their relevance becomes more and more evident with the needs due …
develop novel drugs. Their relevance becomes more and more evident with the needs due …
In the quest for histone deacetylase inhibitors: Current trends in the application of multilayered computational methods
Histone deacetylase (HDAC) inhibitors have gained attention over the past three decades
because of their potential in the treatment of different diseases including various forms of …
because of their potential in the treatment of different diseases including various forms of …
Drug repositioning for rosacea disease: Biological TARGET identification, molecular docking, pharmacophore map**, and molecular dynamics analysis
GA Barraza, AC Castro-Guijarro… - Computers in Biology …, 2024 - Elsevier
Rosacea is a chronic dermatological condition that currently lacks a clear treatment
approach due to an uncomprehensive knowledge of its pathogenesis. The main obstacle …
approach due to an uncomprehensive knowledge of its pathogenesis. The main obstacle …
Bioinformatics and cheminformatics tools in early drug discovery
Drug discovery is an important domain of research for chemical scientists and
pharmaceutical industries. However, this process encompasses several challenges of …
pharmaceutical industries. However, this process encompasses several challenges of …
Mechanistic insight of Staphylococcus aureus associated skin cancer in humans by Santalum album derived phytochemicals: an extensive computational and …
An excessive amount of multidrug-resistant Staphylococcus aureus is commonly associated
with actinic keratosis (AK) and squamous cell carcinoma (SCC) by secreted virulence …
with actinic keratosis (AK) and squamous cell carcinoma (SCC) by secreted virulence …
Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 Mpro Inhibitors from Large Chemical Libraries
AJ Ruiz-Moreno, R Cedillo-González… - Journal of Chemical …, 2024 - ACS Publications
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main Protease (Mpro)
is an enzyme that cleaves viral polyproteins translated from the viral genome and is critical …
is an enzyme that cleaves viral polyproteins translated from the viral genome and is critical …
[КНИГА][B] Computer-aided drug design: QSAR, molecular docking, virtual screening, homology and pharmacophore modeling
A Thakur, V Mehta, P Nagu, K Goutam - 2024 - books.google.com
Computer-Aided Drug Design (CADD) is a comprehensive guide designed for both
beginners and experienced users in CADD. This book covers the fundamental principles …
beginners and experienced users in CADD. This book covers the fundamental principles …
Identification of novel DNA gyrase inhibitor by combined pharmacophore modeling, QSAR analysis, molecular docking, molecular dynamics, ADMET and DFT …
A Moulishankar, M Sankaranarayanan… - Acta Tropica, 2024 - Elsevier
DNA gyrase, an ATP-dependent enzyme, plays a critical role in DNA replication,
transcription, and recombination in Mycobacterium tuberculosis (MTB). While …
transcription, and recombination in Mycobacterium tuberculosis (MTB). While …
Pharmacophore-based virtual screening of the chromone derivatives as potential therapeutic for Alzheimer's disease
N Kumar, B Devi, K Jangid, V Kumar - Journal of Biomolecular …, 2025 - Taylor & Francis
Alzheimer's disease is one of the most complex neurological disorders and millions of
people are suffering from this disease all over the world. In the past two decades …
people are suffering from this disease all over the world. In the past two decades …
[HTML][HTML] Outcomes of the EMDataResource Cryo-EM Ligand Modeling Challenge
Abstract The EMDataResource Ligand Model Challenge aimed to assess the reliability and
reproducibility of modeling ligands bound to protein and protein/nucleic-acid complexes in …
reproducibility of modeling ligands bound to protein and protein/nucleic-acid complexes in …