Results 11 to 20 of about 10,682 (198)
FABP4 inhibitors 3D-QSAR model and isosteric replacement of BMS309403 datasets [PDF]
Data in Brief, 2019 The data have been obtained from FABP4 inhibitor molecules previously published. The 120 compounds were used to build a 3D-QSAR model. The development of the QSAR model has been undertaken with the use of Forge software using the PM3 optimized structure ...
Giuseppe Floresta +5 more
doaj +2 more sources
Docking and 3D QSAR Studies on p38α MAP Kinase Inhibitors [PDF]
E-Journal of Chemistry, 2011 The p38 signaling cascade has emerged as an attractive target for the design of novel chemotherapeutic agents for the treatment of inflammatory diseases.
Mohan Babu Jatavath +3 more
doaj +2 more sources
QSAR and 3D-QSAR studies applied to compounds with anticonvulsant activity [PDF]
Expert Opinion on Drug Discovery, 2014 Quantitative structure-activity relationships (QSAR and 3D-QSAR) have been applied in the last decade to obtain a reliable statistical model for the prediction of the anticonvulsant activities of new chemical entities. However, despite the large amount of information on QSAR, no recent review has published and discussed this data in detail.In this ...
Garro Martinez, Juan Ceferino +3 more
openaire +4 more sources
QSAR-3D/CoMFA em compostos imídicos com atividade antinociceptiva
Química Nova, 2013 Imide compounds have shown biological activity. These compounds can be easily synthesized with good yields. The objective of this paper was the rational planning of imides and sulfonamides with antinociceptive activity using the 3D-QSAR/CoMFA approach ...
Maria Elena Walter +2 more
doaj +2 more sources
, 2023 2,4-Disubstituted quinoline derivatives were designed based on a 3D-QSAR study, synthesized and evaluated for antimalarial activity. A large dataset of 178 quinoline derivatives was used to perform a 3D-QSAR study using CoMFA and CoMSIA models.
S. Bhati (16914802) +5 more
core +1 more source
A QSAR Study for Antileishmanial 2-Phenyl-2,3-dihydrobenzofurans †
Molecules, 2023 Leishmaniasis, a parasitic disease that represents a threat to the life of millions of people around the globe, is currently lacking effective treatments.
Freddy A. Bernal, Thomas J. Schmidt
doaj +1 more source
, 2023 Three-dimensional quantitative structure–activity relationship (3D-QSAR) is one of the most important and effective tools to direct molecular design in new pesticide development.
Xia Ji (4101514) +9 more
core +1 more source
Journal of Computer-Aided Molecular Design, 2010 The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change.
openaire +2 more sources
Development of 2D and 3D QSAR models of pyrazole derivatives as acetylcholine esterase inhibitors [PDF]
Journal of the Serbian Chemical SocietyThe drugs that are the most useful in all stages of Alzheimer’s disease (AD) are acetylcholinesterase (AChE) inhibitors. The objectives of this work are to generate various QSAR models for such drugs and to select a robust predictive models from the ...
Mishra Puja +6 more
doaj +1 more source
Frontiers in Chemistry, 2022 Licorice flavonoids (LCFs) are natural flavonoids isolated from Glycyrrhiza which are known to have anti-melanoma activities in vitro. However, the molecular mechanism of LCF anti-melanoma has not been fully understood.
Yi Hu +13 more
doaj +1 more source