Results 11 to 20 of about 2,447,781 (239)

Development and validation of a 3D similarity method for virtual screening [PDF]

, 2013
A predictive 3D similarity workflow approach has been developed using a set of modular Java computer programs that implement algorithms that aim to capture the key components of a 3D similarity search and aim to incorporate methods that address both ...
Butler, Daniel
core   +6 more sources

Identification of 3-((1-(Benzyl(2-hydroxy-2-phenylethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrazine-2-carboxylic Acid as a Potential Inhibitor of Non-Nucleosidase Reverse Transcriptase Inhibitors through InSilico Ligand- and Structure-Based Approaches

Molecules, 2021
Non-nucleosidase reverse transcriptase inhibitors (NNRTIs) are highly promising agents for use in highly effective antiretroviral therapy. We implemented a rational approach for the identification of promising NNRTIs based on the validated ligand- and ...
Deepti Mathpal, Tahani M. Almeleebia, Kholoud M. Alshahrani, Mohammad Y. Alshahrani, Irfan Ahmad, Mohammed Asiri, Mehnaz Kamal, Talha Jawaid, Swayam Prakash Srivastava, Mohd Saeed, Vishal M. Balaramnavar   +10 more
doaj   +1 more source

Toll-like receptor 7 agonists: chemical feature based pharmacophore identification and molecular docking studies. [PDF]

PLoS ONE, 2013
Chemical feature based pharmacophore models were generated for Toll-like receptors 7 (TLR7) agonists using HypoGen algorithm, which is implemented in the Discovery Studio software.
Hui Yu, Hongwei Jin, Lidan Sun, Liangren Zhang, Gang Sun, Zhanli Wang, Yongchun Yu   +6 more
doaj   +1 more source

Docking analysis for identification of lead compound and 3d pharmacophore generation against gsk-3β involved in bipolar disorder

Pakistan Journal of Pharmaceutical Sciences, 2020
Bipolar disorder is a psychiatric illness that strikes between mania and depression, caused by both genetic and environmental factors. It is the sixth leading cause of disability worldwide and 3% of the global population suffers from this disorder ...
Ayesha Sahar, Ali Farhan, Sadia Bano, Hamid Rashid   +3 more
doaj   +1 more source

Computer-aided drug design for virtual-screening and active-predicting of main protease (Mpro) inhibitors against SARS-CoV-2

Frontiers in Pharmacology, 2023
Introduction: SARS-CoV-2 is a novel coronavirus with highly contagious and has posed a significant threat to global public health. The main protease (Mpro) is a promising target for antiviral drugs against SARS-CoV-2.Methods: In this study, we have used ...
Renhui Dai, Hongwei Gao, Ruiling Su
doaj   +1 more source

Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores

Molecules, 2020
Pharmacophore modeling is usually considered as a special type of virtual screening without probabilistic nature. Correspondence of at least one conformation of a molecule to pharmacophore is considered as evidence of its bioactivity.
Timur I. Madzhidov, Assima Rakhimbekova, Alina Kutlushuna, Pavel Polishchuk   +3 more
doaj   +1 more source

Photovoltaphores: pharmacophore models for identifying metal-free dyes for dye-sensitized solar cells

npj Computational Materials, 2022
Dye-sensitized solar cells (DSSCs) are cost-effective, sustainable, and versatile electricity producers, allowing them to be incorporated into a variety of devices.
Hadar Binyamin, Hanoch Senderowitz
doaj   +1 more source

De novo design of novel spike glycoprotein inhibitors using

Pakistan Journal of Pharmaceutical Sciences, 2022
The pandemic COVID-19, caused by SARS-COV-2, has been a global concern and burden since April 2020 due to high contagiousness and pathogenesis. A great effort is being devoted to identify and investigate different druggable targets for SARS-COV-2 drug ...
e-pharmacophore modeling, molecular hybridization, ADMET, quantum mechanics, Abdalla Ismail, Mohammed Fadlelmola, Magdi A Mohamed, Mohanad Mahjoub, Alaa A Makki, Tilal Elsaman   +9 more
doaj   +1 more source

Pharmacophore mapping: Prediction of BCR–ABL kinase inhibitory activity of α-benzylthio chalcones

Bulletin of Faculty of Pharmacy Cairo University, 2014
In this investigation, 3D pharmacophore modeling studies were performed on a diverse set of 33 α-benzylthio chalcone derivatives that demonstrate anticancer activity by blocking BCR–ABL phosphorylation in leukemic cells.
Richa Bajaj, Vikas Sharma, Vipin Kumar
doaj   +1 more source

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