Results 21 to 30 of about 3,534 (150)

Computational screening methodology identifies effective solvents for CO2 capture

Communications Chemistry, 2022
Amine mixtures are industrially used for carbon capture, whereby sluggish reaction kinetics are sped up with piperazine additives. Here, the authors report an experimentally verified computational approach that combines kinetic experiments, molecular ...
Alexey A. Orlov, Alain Valtz, Christophe Coquelet, Xavier Rozanska, Erich Wimmer, Gilles Marcou, Dragos Horvath, Bénédicte Poulain, Alexandre Varnek, Frédérick de Meyer   +9 more
doaj   +1 more source

DMSO Solubility Assessment for Fragment-Based Screening

Molecules, 2021
In this paper, we report comprehensive experimental and chemoinformatics analyses of the solubility of small organic molecules (“fragments”) in dimethyl sulfoxide (DMSO) in the context of their ability to be tested in screening experiments.
Shamkhal Baybekov, Gilles Marcou, Pascal Ramos, Olivier Saurel, Jean-Luc Galzi, Alexandre Varnek   +5 more
doaj   +1 more source

Chemoinformatics and Drug Discovery

Molecules, 2002
This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and ...
Arnold Hagler, Jun Xu
doaj   +1 more source

Chemoinformatics Strategies for Leishmaniasis Drug Discovery

Frontiers in Pharmacology, 2018
Leishmaniasis is a fatal neglected tropical disease (NTD) that is caused by more than 20 species of Leishmania parasites. The disease kills approximately 20,000 people each year and more than 1 billion are susceptible to infection. Although counting on a
Leonardo L. G. Ferreira, Adriano D. Andricopulo   +1 more
doaj   +1 more source

Implementation of a soft grading system for chemistry in a Moodle plugin

Journal of Cheminformatics, 2022
We report a novel approach for grading chemical structure drawings for remote teaching, integrated into the Moodle platform. Typically, existing online platforms use a binary grading system, which often fails to give a nuanced evaluation of the answers ...
Louis Plyer, Gilles Marcou, Céline Perves, Rachel Schurhammer, Alexandre Varnek   +4 more
doaj   +1 more source

Progress and Impact of Latin American Natural Product Databases

Biomolecules, 2022
Natural products (NPs) are a rich source of structurally novel molecules, and the chemical space they encompass is far from being fully explored. Over history, NPs have represented a significant source of bioactive molecules and have served as a source ...
Alejandro Gómez-García, José L. Medina-Franco   +1 more
doaj   +1 more source

Metabolomics and Chemoinformatics in Agricultural Biotechnology Research: Complementary Probes in Unravelling New Metabolites for Crop Improvement

Biology, 2022
The United Nations (UN) estimate that the global population will reach 10 billion people by 2050. These projections have placed the agroeconomic industry under immense pressure to meet the growing demand for food and maintain global food security ...
Manamele Dannies Mashabela, Priscilla Masamba, Abidemi Paul Kappo   +2 more
doaj   +1 more source

HPLC characterization, molecular docking, QSAR and molecular dynamics simulation of Alstonia boonei phytochemical analogs as potent 5-alpha reductase inhibitors

Discover Chemistry
Background Current chemotherapy for Benign Prostatic Hyperplasia (BPH) relies on 5-alpha reductase inhibitors like Finasteride and Dutasteride, which are associated with significant side effects.
Olumide Oluyele, Adedoyin John-Joy Owolade, Ayomide Precious Ajiboro, Victor Onoriode Unuaru, Temitope Ibukunoluwa Adegbenro, Adedapo Bolanle Esther, Bello Nafisat Oniboki, Oluwadetimi Oluwafunmilayo Ajayi, Chukwunenye Christopher Azubuike, Musiliyu Ayofe Salawu, Damilola Alex Omoboyowa, Damilola Samuel Bodun   +11 more
doaj   +1 more source

Chemoinformatics approach to design and develop vanillin analogs as COX-1 inhibitor

Journal of Public Health in Africa, 2023
Background: Coronary Heart Disease (CHD), commonly known as the silent killer, impacted the severity of COVID-19 patients during the pandemic era. Thrombosis or blood clots create the buildup of plaque on the coronary artery walls of the heart, which ...
Norhayati Norhayati, Juni Ekowati, Nuzul W. Diyah, Bimo A. Tejo, Samar Ahmed   +4 more
doaj   +1 more source

Will we ever be able to accurately predict solubility?

Scientific Data
Accurate prediction of thermodynamic solubility by machine learning remains a challenge. Recent models often display good performances, but their reliability may be deceiving when used prospectively.
P. Llompart, C. Minoletti, S. Baybekov, D. Horvath, G. Marcou, A. Varnek   +5 more
doaj   +1 more source