High-quality and universal empirical atomic charges for chemoinformatics applications. [PDF]
, 2015 BackgroundPartial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules.
Abagyan, Ruben +7 more
core +1 more source
Molecules, 2019 Casein kinase II (CK2) is an intensively studied enzyme, involved in different diseases, cancer in particular. Different scaffolds were used to develop inhibitors of this enzyme.
Samer Haidar +10 more
doaj +1 more source
Molecular bases of insect odorant receptor function: specificity and evolution
Biological Reviews, EarlyView.ABSTRACT Insect odorant receptors (ORs) are a class of chemoreceptors that insects use to detect volatile cues in their environment. In recent years, major advances in the field of structural biology have made it possible to obtain the first structures of insect ORs.
Zibo Li +5 more
wiley +1 more source
Benchmarking the SPARC software program for estimating solubilities of naphthalene and anthracene in organic solvents [PDF]
, 2011 The SPARC software program was benchmarked for calculating the solubilities of two representative polyaromatic hydrocarbons (PAHs), naphthalene and anthracene, in a range of organic solvents at various temperatures.
Kaya Forest, Sierra Rayne
core +2 more sources
Pediatric Developmental Safety Assessment: Are We Ready for the Next Thalidomide?
Clinical Pharmacology &Therapeutics, EarlyView.Pediatric drug development has achieved remarkable success in the last 20 years with over 1,000 products studied in pediatric patients. This success has been driven in part by an increased understanding of pediatric disease processes. The aspect that has been largely overlooked is the potential adverse effect of new drugs on pediatric developmental ...
Gilbert J. Burckart +6 more
wiley +1 more source
Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges
Epilepsia Open, EarlyView.Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus +7 more
wiley +1 more source
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose. [PDF]
, 2018 We introduce the QuanSA method for inducing physically meaningful field-based models of ligand binding pockets based on structure-activity data alone. The method is closely related to the QMOD approach, substituting a learned scoring field for a pocket ...
Cleves, Ann E, Jain, Ajay N
core
The use of a quantitative structure-activity relationship (QSAR) model to predict GABA-A receptor binding of newly emerging benzodiazepines [PDF]
, 2018 The illicit market for new psychoactive substances is forever expanding. Benzodiazepines and their derivatives are one of a number of groups of these substances and thus far their number has grown year upon year.
Haegeman, Caroline +4 more
core +5 more sources
QSAR, Molecular Docking and protein ligand interaction fingerprint studies of N-phenyl dichloroacetamide derivatives as anticancer agents [PDF]
Trends in Pharmaceutical Sciences, 2016 Dichloroacetate (DCA) is a pyruvate mimetic compound that stimulates the activity of the enzyme pyruvate dehydrogenase (PDH) through inhibition of the enzyme pyruvate dehydrogenase kinases (PDK1-4).
Masood Fereidoonnezhad +5 more
doaj
Computer‐Aided Functional Oligosaccharide Screening and the Regulatory Role in Lipid Metabolism
Food Bioengineering, EarlyView.ABSTRACT This study investigated the lipid‐lowering effects and intervention mechanisms of structurally diverse functional oligosaccharides on non‐alcoholic fatty liver disease (NAFLD). By integrating computational tools such as molecular docking and molecular dynamics simulations (MDS), a comprehensive “in silico‐in vitro‐in vivo” tri‐dimensional ...
Rui Jing +3 more
wiley +1 more source