Results 31 to 40 of about 1,444,758 (235)

CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones

E-Journal of Chemistry, 2010
To understand the structural requirements of HIV-1 integrase inhibitors and to design new ligands against human HIV-1 integrase with enhanced inhibitory potency, a 3D QSAR (quantitative structure-activity relationship) study with comparative molecular ...
V. Radhika, S. Sree Kanth, M. Vijjulatha
doaj   +1 more source

Insight into the structural requirement of substituted quinazolinone biphenyl acylsulfonamides derivatives as Angiotensin II AT1 receptor antagonist: 2D and 3D QSAR approach

Journal of Saudi Chemical Society, 2014
A series of 19 molecules substituted quinazolinone biphenyl acylsulfonamides derivatives displaying variable inhibition of Angiotensin II receptor AT1 activity were selected to develop models for establishing 2D and 3D QSAR. The compounds in the selected
Mukesh C. Sharma, D.V. Kohli
doaj   +1 more source

Predicting Antiviral Inhibitory Activity of Dihydrophenanthrene Derivatives Using Image-Derived 3D Discrete Tchebichef Moments: A Machine Learning-Based QSAR Approach

Biophysica
Making advancements in Quantitative Structure-Activity Relationship (QSAR) modeling is crucial for predicting biological activities in new compounds. Traditional 2D-QSAR and 3D-QSAR methods often face challenges in terms of computational efficiency and ...
Ossama Daoui, Achraf Daoui, Mohamed Yamni, Marouane Daoui, Souad Elkhattabi, Samir Chtita, Chakir El-Kasri   +6 more
doaj   +1 more source

Design of Novel Benzimidazole Derivatives as Potential α-amylase Inhibitors by 3D-QSAR Modeling and Molecular Docking Studies

Journal of the Turkish Chemical Society, Section A: Chemistry, 2020
The α-amylase is an enzyme of a highly conserved glycoside hydrolase family, α-amylase inhibitors can be used as clinical agents for the treatment of Diabetes Mellitus (DM). A 3D-QSAR study was performed on 45 2-aryl benzimidazole derivatives, which have
Khalil EL KHATABİ, İlham AANOUZ, Reda EL-MERNİSSİ, Ayoub KHALDAN, Mohammed Aziz AJANA, Mohammed BOUACHRINE, Tahar LAKHLIFI   +6 more
doaj   +1 more source

Py-CoMSIA: An Open-Source Implementation of Comparative Molecular Similarity Indices Analysis in Python

Pharmaceuticals
Background/Objectives: The progression of three-dimensional (3D) quantitative structure–activity relationship (QSAR) methodologies has significantly contributed to the advancement of medicinal chemistry and pharmaceutical discovery. Comparative Molecular
Christopher L. Haga, Crystal N. Le, Xue D. Yang, Donald G. Phinney   +3 more
doaj   +1 more source

Alignment-independent technique for 3D QSAR analysis [PDF]

Journal of Computer-Aided Molecular Design, 2016
Molecular biochemistry is controlled by 3D phenomena but structure-activity models based on 3D descriptors are infrequently used for large data sets because of the computational overhead for determining molecular conformations. A diverse dataset of 146 androgen receptor binders was used to investigate how different methods for defining molecular ...
Jon G. Wilkes, Iva B. Stoyanova-Slavova, Dan A. Buzatu   +2 more
openaire   +2 more sources

Docking-Guided 3D-QSAR Studies of 4-Aminoquinoline-1,3,5-triazines as Inhibitors for Plasmodium falciparum Dihydrofolate Reductase

Indonesian Journal of Chemistry, 2020
Mutations in Plasmodium falciparum dihydrofolate reductase (PfDHFR), together with other mutations, hinder malaria elimination in Southeast Asia due to multiple drug resistance.
Radite Yogaswara, Maria Ludya Pulung, Sri Hartati Yuliani, Enade Perdana Istyastono   +3 more
doaj   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Molecular Modeling and Receptor-Dependent (RD) 3D-QSAR Approach to a Set of Antituberculosis Derivatives

, 2015
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)In this study, receptor-dependent (RD) 3D-QSAR models were built for a set of thirty-seven isoniazid derivatives bound to the enoyl-acp reductase from M.
Ferreira, MMC, Pasqualoto, KFM
core   +1 more source

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source