Results 31 to 40 of about 1,051,632 (234)

Combretastatin A-4 based thiophene derivatives as antitumor agent: Development of structure activity correlation model using 3D-QSAR, pharmacophore and docking studies

Future Journal of Pharmaceutical Sciences, 2017
The structure and ligand based synergistic approach is being applied to design ligands more correctly. The present report discloses the combination of structure and ligand based tactics i.e., molecular docking, energetic based pharmacophore ...
Vijay K. Patel, Avineesh Singh, Deepak K. Jain, Preeti Patel, Ravichandran Veerasamy, Prabodh C. Sharma, Harish Rajak   +6 more
doaj   +1 more source

QSAR analysis for some β-carboline derivatives as anti-tumor

Journal of Saudi Chemical Society, 2016
β-Carboline moieties are important structural subunits which occur as components of many biologically interesting molecules for antitumor activity. Quantitative structure–activity relationship (QSAR) studies have been performed on β-carboline derivatives
Ravindra Kumar Chourasiya, Vishnukanth Mourya, Ram Kishore Agrawal   +2 more
doaj   +1 more source

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

Three dimensional molecular modeling of the α1a-adrenoceptor. Direct 3D-QSAR modeling of selective antagonists [PDF]

, 1993
three dimensional molecular modeling of the α1a-adrenoceptor.
M. C. Menziani, F. Fanelli, COCCHI, Marina, FANELLI, Francesca, M. Cocchi, MENZIANI, Maria Cristina, DE BENEDETTI, Pier Giuseppe, P. G. De Benedetti   +7 more
core   +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

3D HOP [PDF]

, 2020
" 3DHOP (3D Heritage Online Presenter) is an open-source software package for the creation of interactive Web presentations of high-resolution 3D models, oriented to the Cultural Heritage field....
Consortium 3D SHS Team
core  

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