Results 41 to 50 of about 36,254 (282)

SQUIRRELnovo : de novo design of a PPARalpha agonist by bioisosteric replacement [PDF]

, 2009
Shape complementarity is a compulsory condition for molecular recognition. In our 3D ligand-based virtual screening approach called SQUIRREL, we combine shape-based rigid body alignment with fuzzy pharmacophore scoring.
Proschak, Ewgenij, Rau, Oliver, Sander, Kerstin, Schneider, Gisbert (Prof. Dr.), Schneider, Petra, Schubert-Zsilavecz, Manfred (Prof. Dr.), Stark, Holger, Tanrikulu, Yusuf, Zettl, Heiko   +8 more
core   +1 more source

Pharmacophore Model-Based Virtual Screening Workflow for Discovery of Inhibitors Targeting Plasmodium falciparum Hsp90

ACS Omega, 2023
Plasmodium falciparum causes the most lethal and widespread form of malaria. Eradication of malaria remains a priority due to the increasing number of cases of drug resistance. The heat shock protein 90 of P.
Ofentse Mafethe, Tlhalefo Ntseane, T. Dongola, A. Shonhai, N. Gumede, Fortunate Mokoena   +5 more
semanticscholar   +1 more source

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. Lopez, Osvaldo Burastero, Carlos P. Modenutti, Xavier Barril, Marcelo A. Marti, Adrian G. Turjanski   +7 more
openaire   +3 more sources

Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors

Journal of Research in Pharmacy, 2023
ABSTRACT: The Class III histone deacetylases protein Sirt2 has been implicated in the pathogenesis of several agerelated diseases such as inflammation, cancer, and type II diabetes and is considered an attractive novel therapeutic target. High-quality small-molecule inhibitors of Sirt2 are vital as chemical probes for target validation and potential ...
Karaman Mayack, Berin, Al Ayoubi, Muhammed Moyasar   +1 more
openaire   +3 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

Fuzzy virtual ligands for virtual screening [PDF]

, 2009
A new method to bridge the gap between ligand and receptor-based methods in virtual screening (VS) is presented. We introduce a structure-derived virtual ligand (VL) model as an extension to a previously published pseudo-ligand technique [1]: LIQUID [2 ...
Löwer, Martin, Schneider, Gisbert (Prof. Dr.), Tanrikulu, Yusuf, Weisel, Martin   +3 more
core   +1 more source

Identification of Small-Molecule Inhibitors against Meso-2, 6-Diaminopimelate Dehydrogenase from Porphyromonas gingivalis [PDF]

, 2015
Species-specific antimicrobial therapy has the potential to combat the increasing threat of antibiotic resistance and alteration of the human microbiome.
Chen, Weihau, El-rami, Fadi, Ge, Xiuchun, Kellogg, Glen E., Parikh, Hardik I., Stone, Victoria N, Xu, Ping, Zhang, Yan   +7 more
core   +9 more sources

Combined machine learning and pharmacophore based virtual screening approaches to screen for antibiofilm inhibitors targeting LasR of Pseudomonas aeruginosa

Journal of Biomolecular Structure and Dynamics, 2022
Pseudomonas aeruginosa, a virulent pathogen affects patients with cystic fibrosis and nosocomial infections. Quorum sensing (QS) mechanism plays a crucial role in causing these ailments by mediating biofilm formation and expressing virulent genes.
Aishwarya Vetrivel, Janani S. Ramasamy, Santhi Natchimuthu, Kalaiselvi Senthil, Monica Ramasamy, Rajeswari Murugesan   +5 more
semanticscholar   +1 more source

A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors. [PDF]

PLoS ONE, 2013
Inhibition of chymase is likely to divulge therapeutic ways for the treatment of cardiovascular diseases, and fibrotic disorders. To find novel and potent chymase inhibitors and to provide a new idea for drug design, we used both ligand-based and ...
Mahreen Arooj, Sugunadevi Sakkiah, Songmi Kim, Venkatesh Arulalapperumal, Keun Woo Lee   +4 more
doaj   +1 more source

Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands [PDF]

, 2019
In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H3 receptor ligands with binding affinity in the nanomolar range.
Hagenow, Stefanie, Schaller, David, Stark, Holger, Wolber, Gerhard   +3 more
core   +2 more sources