Results 21 to 30 of about 21,282 (192)

Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds

Molecules, 2019
P-glycoprotein (P-gp) is a transmembrane protein that actively transports a wide variety of chemically diverse compounds out of the cell. It is highly associated with the ADMET (absorption, distribution, metabolism, excretion and toxicity) properties of ...
Liadys Mora Lagares, Nikola Minovski, Marjana Novič   +2 more
doaj   +1 more source

In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster

Molecules, 2021
Background: The growing demand for agricultural products has led to the misuse/overuse of insecticides; resulting in the use of higher concentrations and the need for ever more toxic products. Ecologically, bioinsecticides are considered better and safer
Gabriela Cristina Soares Rodrigues, Mayara dos Santos Maia, Andreza Barbosa Silva Cavalcanti, Natália Ferreira de Sousa, Marcus Tullius Scotti, Luciana Scotti   +5 more
doaj   +1 more source

Large-scale comparison between the diffraction-component precision indexes favors Cruickshank’s Rfree function [PDF]

Journal of the Serbian Chemical Society, 2022
This study aims to provide a first large-scale comparison between the various diffraction-component precision index (DPI) equations, assess the applicability of the parameter, and make recommendations on DPI computation.
Avram Sorin, Neanu Cristian
doaj   +1 more source

Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy. [PDF]

PLoS One
Tabassum N, Hossan ME, Islam MM, Hasan M, Islam MS, Masud S, Ahmed F, Siddiquee NH.   +7 more
europepmc   +2 more sources

5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6- (3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one [PDF]

, 2018
Natural and semi-synthetic compounds are being studied as novel phosphodiesterase 5 (PDE5) inhibitors for the treatment of erectile dysfunction, pulmonary hypertension, and lower urinary symptoms.
Ongaro, Alberto, Ribaudo, Giovanni, Zagotto, Giuseppe   +2 more
core   +1 more source

Modular Synthesis of Pyritide‐Inspired Macrocycles Featuring Bipyridine Motifs

Angewandte Chemie, EarlyView.
A pyritide‐inspired build/couple/pair strategy yields a diverse macrocycle library. This approach expands chemical space and enables the discovery of 6paW, a potent anti‐ferroptotic agent. Abstract Macrocycles represent a promising class of drug‐like scaffolds with unique structural features and the ability to engage challenging targets such as protein–
Ji Hyae Lee, Sihyeong Yi, Juhyun Bang, Hyun Choi, Seung Bum Park   +4 more
wiley   +2 more sources

Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

Journal of Cheminformatics, 2019
Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be
Damjan Krstajic
doaj   +1 more source

Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows [PDF]

, 2017
We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot
A Goncearenco, A Goncearenco, A Marchler-Bauer, A Truszkowski, AA Bogan, B Graves, B Ma, BA Shoemaker, BA Shoemaker, BA Shoemaker, BJ Smith, CA Goble, CM Yates, D Petrey, E Cukuroglu, FP Davis, H Perez-Sanchez, HS Haase, J Bhagat, J Cinatl, JA Wells, K Wolstencroft, M Guharoy, M Li, M Li, M Li, M Petukh, M Tyagi, MK Gilson, MP Mazanetz, N Estrada-Ortiz, P Aloy, P Aloy, P Filippakopoulos, R Mosca, RR Thangudu, S Beisken, S Kim, S Shangary, S Teng, T Rolland, W Yang, WS Valdar, Y Wang, Y Zhao   +44 more
core   +1 more source

Towards automatic classification within the ChEBI ontology [PDF]

, 2009
*Background* Appearing in a wide variety of contexts, biochemical 'small molecules' are a core element of biomedical data. Chemical ontologies, which provide stable identifiers and a shared vocabulary for use in referring to such ...
Christoph Steinbeck, Janna Hastings, Marcus Ennis, Paula de Matos   +3 more
core   +2 more sources

QUIMIOINFORMÁTICA: UMA INTRODUÇÃO

Química Nova
Cheminformatics is an interdisciplinary field between chemistry and informatics, which has evolved considerably since its inception in the 1960s. Initially, the cheminformatics community dealt primarily with practical and technical aspects of chemical ...
Vinicius M. Alves, Rodolpho C. Braga, Eugene N. Muratov, Carolina Horta Andrade   +3 more
doaj   +1 more source