New features that improve the pharmacophore tools from Accelrys
J Sutter, J Li, A J. Maynard, A Goupil… - … computer-aided drug …, 2011 - benthamdirect.com
Generating a pharmacophore is often the first step towards understanding the interactions
between a receptor and a ligand and can be pivotal to a successful drug discovery project …
between a receptor and a ligand and can be pivotal to a successful drug discovery project …
Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's …
Alzheimer's disease (AD) is turning out to be one of the lethal diseases in older people.
Acetylcholinesterase (AChE) is a crucial target in designing of drugs against AD. The …
Acetylcholinesterase (AChE) is a crucial target in designing of drugs against AD. The …
Heat‐Shock Protein 90 (Hsp90) as Anticancer Target for Drug Discovery: An Ample Computational Perspective
There are over 100 different types of cancer, and each is classified based on the type of cell
that is initially affected. If left untreated, cancer can result in serious health problems and …
that is initially affected. If left untreated, cancer can result in serious health problems and …
Turning down PI3K/AKT/mTOR signalling pathway by natural products: an in silico multi-target approach
N Abd Emoniem, RM Mukhtar… - SAR and QSAR in …, 2023 - Taylor & Francis
ABSTRACT The PI3K/AKT/mTOR pathway is a significant target for cancer drug discovery.
Many efforts have focused on discovering new inhibitors against key kinase proteins …
Many efforts have focused on discovering new inhibitors against key kinase proteins …
Pharmacophore model-based virtual screening, docking, biological evaluation and molecular dynamics simulations for inhibitors discovery against α-tryptophan …
Discovery of new anti-tuberculosis drugs with novel mode of action is urgently needed. The
tryptophan synthase is a genetically validated enzyme that catalyzes last step of tryptophan …
tryptophan synthase is a genetically validated enzyme that catalyzes last step of tryptophan …
[HTML][HTML] Synthesis and pharmacophore modelling of 2, 6, 9-trisubstituted purine derivatives and their potential role as apoptosis-inducing agents in cancer cell lines
J Calderón-Arancibia, C Espinosa-Bustos… - Molecules, 2015 - mdpi.com
A series of 2, 6, 9-trisubstituted purine derivatives have been synthesized and investigated
for their potential role as antitumor agents. Twelve compounds were obtained by a three …
for their potential role as antitumor agents. Twelve compounds were obtained by a three …
Combinatorial design and virtual screening of potent anti-tubercular fluoroquinolone and isothiazoloquinolone compounds utilizing QSAR and pharmacophore …
The virulence of tuberculosis infections resistant to conventional combination drug regimens
cries for the design of potent fluoroquinolone compounds to be used as second line …
cries for the design of potent fluoroquinolone compounds to be used as second line …
Deciphering the inhibition mechanism of under trial Hsp90 inhibitors and their analogues: a comparative molecular dynamics simulation
Heat shock protein 90 (Hsp90) performs functions in cellular activities together with other
signaling pathways. Hsp90 is evolutionarily conserved and universally articulated as a …
signaling pathways. Hsp90 is evolutionarily conserved and universally articulated as a …
Integration of pharmacophore mapping and molecular docking in sequential virtual screening: towards the discovery of novel JAK2 inhibitors
TT Yao, JF Xie, XG Liu, JL Cheng, CY Zhu, JH Zhao… - RSC …, 2017 - pubs.rsc.org
An integrated virtual screening protocol by combining molecular docking and
pharmacophore mapping was established to identify novel inhibitors of JAK2 from a …
pharmacophore mapping was established to identify novel inhibitors of JAK2 from a …
QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease
F Song, H Sun, X Ma, W Wang, M Luan… - Frontiers in …, 2023 - frontiersin.org
Background: Severe acute respiratory syndrome coronavirus (SARS-CoVs) have emerged
as a global health threat, which had caused a high rate of mortality. There is an urgent need …
as a global health threat, which had caused a high rate of mortality. There is an urgent need …