Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]
, 2011 Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo Federico +7 more
core
A Synergistic Inhibitor Development Strategy Against Human UDP‐Galactose‐4‐Epimerase
Angewandte Chemie International Edition, EarlyView.The epimerase GalE is crucial for the biosynthesis of cancer‐relevant O‐GalNAc glycans. Here, we employ orthogonal, structurally enabled small molecule fragment screens to yield both covalent and non‐covalent inhibitors against GalE within no more than 22 elaborated compounds.
William M. Browne +22 more
wiley +1 more source
Neuropsychopharmacology of hallucinogenic and non‐hallucinogenic 5‐HT2A receptor agonists
British Journal of Pharmacology, EarlyView.Psychedelic drugs such as LSD and psilocin were once relegated to the fringes of medical research because of their association with counterculture movements and a perceived concern about harm through recreational use, and their consequent legal prohibition in the early 1970s.
Trevor Sharp, Aurelija Ippolito
wiley +1 more source
AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamic simulation, and ADME studies [PDF]
, 2021 Shravan B. Rathod +2 more
openalex +2 more sources
Frontiers in Chemistry, 2017 Cortisol synthase (CYP11B1) is the main enzyme for the endogenous synthesis of cortisol and its inhibition is a potential way for the treatment of diseases associated with increased cortisol levels, such as Cushing's syndrome, metabolic diseases, and ...
Muhammad Akram +5 more
doaj +1 more source
Design of dual ligands using excessive pharmacophore query alignment : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany, 6 - 8 November 2011 [PDF]
, 2012 Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs.
Achenbach, Janosch +8 more
core
In silico identification, synthesis and biological evaluation of novel tetrazole inhibitors of MurB [PDF]
, 2018 In the context of antibacterial drug discovery resurgence, novel therapeutic targets and new compounds with alternative mechanisms of action are of paramount importance. We focused on UDP-N- acetylenolpyruvylglucosamine reductase (i.e.
Barreteau, Hélène +7 more
core +3 more sources
Are we hallucinating or can psychedelic drugs modulate the immune system to control inflammation?
British Journal of Pharmacology, EarlyView.Psychedelic drugs that activate 5‐HT2A receptors have been long used for cultural, medicinal and recreational purposes. Interest in psychedelics for treating psychiatric disorders has resurged recently and is well documented; less well recognised are their anti‐inflammatory properties. Growing evidence now demonstrates that psychedelics modulate immune
Omar Qureshi +10 more
wiley +1 more source
Pharmacophore-based Virtual Screening From Phytocannabinoids for Anti-obesity Activity [PDF]
, 2021 Abstract Search for new pharmacological alternatives for obesity is based on the design and development of compounds that can aid in weight loss so that they can be used safely and effectively over a long period while maintaining their function.
Lenir C. Correia +6 more
openaire +1 more source
The Journal of Computer-Aided Molecular Design: a bibliometric note [PDF]
, 2011 Summarizes the articles in, and the citations to, volumes 2-24 of the Journal of Computer-Aided Molecular Design. The citations to the journal come from almost 2000 different sources that span a very wide range of academic subjects, with the most heavily
Willett, P.
core +2 more sources