Results 101 to 110 of about 26,166,385 (205)

3D Pharmacophore Modeling Techniques in Computer-Aided Molecular Design Using LigandScout

, 2017
This chapter reviews theory related to pharmacophore models and guide the user through six essential workflows using LigandScout: structure‐based pharmacophore modeling, ligand‐based pharmacophore modeling, creating shared‐feature pharmacophore models ...
Poli, Giulio, Thierry Langer, Bryant, Sharon D., Gökhan Ibis, Thomas Seidel, Seidel, Thomas, Sharon D. Bryant, Ibis, Gökhan, Giulio Poli, Langer, Thierry   +9 more
core   +1 more source

Integrated molecular medicine approaches in inflammation: pharmacoinformatic modelling, virtual screening, 3D-QSAR and free energy landscape analysis of dronedarone derivatives for targeting NLRP3 inflammasome

Discover Applied Sciences
Chronic inflammatory diseases are the most significant cause of death in the world. NLRP3 is an attractive target for the design of anti-inflammatory agents.
Trupti Sameer Chitre, Aniket Limbaji Bhatambrekar, Somdatta Yashwant Chaudhari, Kalyani Dhirendra Asgaonkar, Purvaj Vijay Hirode, Vijey Aanandhi Muthukumar, Kathiravan Muthukumaradoss, Priya Deivasigamani, Venkatesan Saravanan   +8 more
doaj   +1 more source

E-Pharmacophore and virtual screening reveal Apium graveolens as a therapeutic prospect for vitiligo

Results in Chemistry
Vitiligo is a skin depigmentation disorder resulting from an autoimmune response targeting melanocytes. A polygenic and multifactorial skin disease, which caused by association of oxidative stress, autoimmune, genetics, neurological system dysfunction ...
Femina Jamal Mohamed, Beena Briget Kuriakose, Amani Hamad Alhazmi, Vinitha Sivasubramaniyan, Sakthi Sasikala Sundaravel, Ling Shing Wong, Karthikeyan Muthusamy   +6 more
doaj   +1 more source

Parallel Screening:  A Novel Concept in Pharmacophore Modeling and Virtual Screening^†

, 2016
Parallel screening comprises a novel in silico method to predict the potential biological activities of a compound by screening it with a multitude of pharmacophore models. Our aim is to provide a fast, large-scale system that allows for virtual activity
Theodora M. Steindl (2452300), Christian Laggner (487133), Thierry Langer (1316790), Daniela Schuster (129641)   +3 more
core   +1 more source

Identification of Potential Multitarget Compounds against Alzheimer's Disease through Pharmacophore-Based Virtual Screening. [PDF]

Pharmaceuticals (Basel), 2023
Mendes GO, Araújo Neto MF, Barbosa DB, Bomfim MRD, Andrade LSM, Carvalho PB, Oliveira TA, Falkoski DL, Maia EHB, Valle MS, Damázio LCM, Silva AMD, Taranto AG, Leite FHA.   +13 more
europepmc   +1 more source

Workflow illustration for pharmacophore-based 3D QSAR modeling and virtual screening to identify compounds with antagonistic activities against A2A.

, 2019
Workflow illustration for pharmacophore-based 3D QSAR modeling and virtual screening to identify compounds with antagonistic activities against A2A.
Hisham K. Hamadeh (13317), Fan Fan (341438), Robert T. Dunn II (234713), Dora Toledo Warshaviak (1773166)   +3 more
core   +1 more source

Allosteric modulators of metabotropic glutamate receptors: from virtual screening to experimental validation [PDF]

, 2007
The goal of this thesis was to gain further insight into the binding behavior of ligands in the heptahelical domain (HD) of group I metabotropic glutamate receptors (mGluRs).
Noeske, Tobias
core  

Discovery of Novel Focal Adhesion Kinase Inhibitors Using a Hybrid Protocol of Virtual Screening Approach Based on Multicomplex-Based Pharmacophore and Molecular Docking

, 2012
Focal adhesion kinase (FAK) is a tyrosine kinase that functions as a key orchestrator of signals leading to invasion and metastasis. In the current study, the multicomplex-based pharmacophore (MCBP)-guided method has been suggested to generate a ...
Cheng Peng, Gu He, Liang Ouyang, Xiangrong Song, Bo Han, Ting Xu, Fengbo Wu, Mingli Xiang   +7 more
core   +1 more source

Pharmacophore-based identification and molecular docking of CCR5 inhibitors: insights from dynamic simulations

The chemokine receptor type 5 (CCR5) plays a crucial role in HIV-1 entry into host cells, making it a key therapeutic target. This study aimed to identify novel CCR5 inhibitors through pharmacophore-guided virtual screening and molecular dynamics (MD ...
Angadi Sathish Kumar (24374720), Estari Mamidala (23047935)   +1 more
core   +1 more source

In silico study of structure-based screening of inhibitors to block PrPC conversion and amyloid aggregation

Frontiers in Chemical Biology
Prion diseases are a group of progressive and fatal neurodegenerative diseases, caused by the transformation of cellular prion protein (PrPC) into a misfolded pathogenic isoform (PrPSc).
Kamakshi Ruhela, Subham, Shailendra S. Maurya, Hemlata Dwivedi-Agnihotri, Sumit K. Chaturvedi   +4 more
doaj   +1 more source