Results 11 to 20 of about 26,166,385 (205)

Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening [PDF]

Journal of Chemical Information and Modeling, 2019
Virtual screening of large compound databases, looking for potential ligands of a target protein, is a major tool in computer-aided drug discovery. Throughout the years, different techniques such as similarity searching, pharmacophore matching, or molecular docking have been applied with the aim of finding hit compounds showing appreciable affinity ...
Juan Pablo Arcon, Lucas A. Defelipe, Elias D. López, Osvaldo Burastero, Carlos P. Modenutti, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski   +7 more
core   +7 more sources

Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. [PDF]

PLoS ONE, 2011
BackgroundThe human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.Methodology/principal ...
Martin Löwer, Tim Geppert, Petra Schneider, Benjamin Hoy, Silja Wessler, Gisbert Schneider   +5 more
doaj   +3 more sources

Ligand-Based Pharmacophore Modeling and Virtual Screening of RAD9 Inhibitors [PDF]

Journal of Chemistry, 2013
Human RAD9 is a key cell-cycle checkpoint protein that participates in DNA repair, activation of multiple cell cycle phase checkpoints, and apoptosis.
Nirmal K. Prasad, Vishnupriya Kanakaveti, Siddhartha Eadlapalli, Ramakrishna Vadde, Angamba Potshangbam Meetei, Vaibhav Vindal   +5 more
doaj   +2 more sources

Combining structure-based pharmacophore modeling, virtual screening, and in silico ADMET analysis to discover novel tetrahydro-quinoline based pyruvate kinase isozyme M2 activators with antitumor activity

Drug Design, Development and Therapy, 2014
Can Chen,1,2,* Ting Wang,1,3,* Fengbo Wu,1,* Wei Huang,4 Gu He,1 Liang Ouyang,1 Mingli Xiang,1 Cheng Peng,4 Qinglin Jiang1,2 1State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, 2College of ...
Chen C, Wang T, Wu F, Huang W, He G, Ouyang L, Xiang M, Peng C, Jiang Q   +8 more
doaj   +1 more source

Combining docking with pharmacophore filtering for improved virtual screening [PDF]

Journal of Cheminformatics, 2009
Background Virtual screening is used to distinguish potential leads from inactive compounds in a database of chemical samples. One method for accomplishing this is by docking compounds into the structure of a receptor binding site in order to rank-order ...
Peach Megan L, Nicklaus Marc C
doaj   +2 more sources

Pharmacophore-Based Virtual Screening of Novel GSTP1-1 Inhibitors

Journal of the Turkish Chemical Society, Section A: Chemistry, 2018
Glutathione transferase enzymes play an important role in metabolism and detoxification of numerous xenobiotics, electrophilic drugs, environmental carcinogens, and products of oxidative stress in living organisms.
Kayhan Bolelli, Tugba Ertan-Bolelli
doaj   +4 more sources

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 p38α MAP kinase inhibitors by pharmacophore based virtual screening

Journal of Molecular Graphics and Modelling, 2014
The p38α mitogen-activated protein (MAP) kinase plays a vital role in treating many inflammatory diseases. In the present study, a combined ligand and structure based pharmacophore model was developed to identify potential DFG-in selective p38 MAP kinase inhibitors. Conformations of co-crystallised inhibitors were used in the development and validation
Gangwal, Rahul P, Das, Nihar R, Thanki, Kaushik, Damre, Mangesh V, Dhoke, Gaurao V, Sharma, Shyam S, Jain, Sanyog, Sangamwar, Abhay T   +7 more
openaire   +4 more sources

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

Selection of Efficient Inhibitors for Caspas-9 according to Structure-Based Pharmacophore Screening Strategy and Molecular Dynamics Simulations

Trends in Peptide and Protein Sciences, 2020
Caspases are enzymes which are the main pathways for apoptosis. Any irregulation in their functions causes increase or decrease in cell death, which result in autoimmune disease or cancer, respectively.
Samira Ansari, Ali Naghi Kamali, Kowsar Bagherzadeh, Masoud Amanlou, Sajjad Aghabalazadeh   +4 more
doaj   +1 more source