SAR and QSAR in environmental research
Aug 28, 2019
Assessing chemical toxicity is a multidisciplinary process, traditionally involving in vivo, in vitro and in silico tests. Currently, toxicological goal is to reduce new tests on chemicals, exploiting all information yet available. Recent advancement...
Accurate in silico predictions of chemical substance ecotoxicity has become an important issue in recent years. Most conventional methods, such as the Ecological Structure-Activity Relationship (ECOSAR) model, cluster chemical substances empirically ...
Interventional pharmacology is one of medicine's most potent weapons against disease. These drugs, however, can result in damaging side effects and must be closely monitored. Pharmacovigilance is the field of science that monitors, detects, and preve...
The human carboxylesterase 1 (CES1), responsible for the biotransformation of many diverse therapeutic agents, may contribute to the occurrence of adverse drug reactions and therapeutic failure through drug interactions. The present study is designed...
Efficient identification of chemical probes for the manipulation and understanding of biological systems demands specificity for target proteins. Computational means to optimize candidate compound selection for experimental selectivity evaluation are...
SAR and QSAR in environmental research
Jul 22, 2019
The large collection of known and experimentally verified compounds from the ChEMBL database was used to build different classification models for predicting the antimalarial activity against . Four different machine learning methods, namely the supp...
International journal of molecular sciences
Jul 22, 2019
Human immunodeficiency virus type-1 and hepatitis C virus (HIV/HCV) coinfection occurs when a patient is simultaneously infected with both human immunodeficiency virus type-1 (HIV-1) and hepatitis C virus (HCV), which is common today in certain popul...
In this paper we used two sets of calculated molecular descriptors to predict blood-brain barrier (BBB) entry of a collection of 415 chemicals. The set of 579 descriptors were calculated by Schrodinger and TopoCluj software. Polly and Triplet softwar...
Drug discovery and development are among the most important translational science activities that contribute to human health and wellbeing. However, the development of a new drug is a very complex, expensive, and long process which typically costs 2....
Over 80,000 endocrine-disrupting chemicals (EDCs) are considered emerging contaminants (ECs), which are of great concern due to their effects on human health. Quantitative structure-activity relationship (QSAR) models are a promising alternative to i...