Protein–ligand docking in the machine-learning era
Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
Diaryl ether: a privileged scaffold for drug and agrochemical discovery
Diaryl ether (DE) is a functional scaffold existing widely both in natural products (NPs) and
synthetic organic compounds. Statistically, DE is the second most popular and enduring …
synthetic organic compounds. Statistically, DE is the second most popular and enduring …
5-Ene-4-thiazolidinones–An efficient tool in medicinal chemistry
The presented review is an attempt to summarize a huge volume of data on 5-ene-4-
thiazolidinones being a widely studied class of small molecules used in modern organic and …
thiazolidinones being a widely studied class of small molecules used in modern organic and …
Integrated molecular modeling and machine learning for drug design
Modern therapeutic development often involves several stages that are interconnected, and
multiple iterations are usually required to bring a new drug to the market. Computational …
multiple iterations are usually required to bring a new drug to the market. Computational …
A conceptual review of rhodanine: current applications of antiviral drugs, anticancer and antimicrobial activities
Rhodanines are accepted as advantaged heterocycles in medicinal chemistry as one of the
4-thiazolidinones subtypes. The aim of this paper is to analyze the features of rhodanine and …
4-thiazolidinones subtypes. The aim of this paper is to analyze the features of rhodanine and …
Recent developments with rhodanine as a scaffold for drug discovery
D Kaminskyy, A Kryshchyshyn… - Expert Opinion on Drug …, 2017 - Taylor & Francis
Introduction: Rhodanines, as one of the 4-thiazolidinones subtypes, are recognized as
privileged heterocycles in medicinal chemistry. The main achievements include the …
privileged heterocycles in medicinal chemistry. The main achievements include the …
Rhodanine as a scaffold in drug discovery: a critical review of its biological activities and mechanisms of target modulation
T Tomašić, L Peterlin Mašič - Expert opinion on drug discovery, 2012 - Taylor & Francis
Introduction: Rhodanine-based compounds have been associated with numerous biological
activities. After many years of research in drug discovery, they have gained a reputation as …
activities. After many years of research in drug discovery, they have gained a reputation as …
Novel imidazo [2, 1-b][1, 3, 4] thiadiazole carrying rhodanine-3-acetic acid as potential antitubercular agents
SG Alegaon, KR Alagawadi, PV Sonkusare… - Bioorganic & medicinal …, 2012 - Elsevier
The increase in the prevalence of multi drug-resistant and extensively drug-resistant strains
of Mycobacteriumtuberculosis case demonstrates the urgent need of discovering new …
of Mycobacteriumtuberculosis case demonstrates the urgent need of discovering new …
Mathematical and computational techniques for drug discovery: promises and developments
K Balasubramanian - Current Topics in Medicinal Chemistry, 2018 - ingentaconnect.com
We review various mathematical and computational techniques for drug discovery
exemplifying some recent works pertinent to group theory of nested structures of relevance …
exemplifying some recent works pertinent to group theory of nested structures of relevance …
In silico virtual screening approaches for anti-viral drug discovery
MS Murgueitio, M Bermudez, J Mortier… - Drug Discovery Today …, 2012 - Elsevier
Despite the considerable advances in medical and pharmaceutical research during the past
years, diseases caused by viruses have remained a major burden to public health. Virtual in …
years, diseases caused by viruses have remained a major burden to public health. Virtual in …