Results 21 to 30 of about 55,819 (261)

Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores

Molecules, 2020
Pharmacophore modeling is usually considered as a special type of virtual screening without probabilistic nature. Correspondence of at least one conformation of a molecule to pharmacophore is considered as evidence of its bioactivity.
Timur I. Madzhidov, Assima Rakhimbekova, Alina Kutlushuna, Pavel Polishchuk   +3 more
doaj   +1 more source

Promising Anticancer Activity of β-Carboline Derivatives: Design, Synthesis, and Pharmacological Evaluation

Chemistry, 2022
β-carboline consists of a pyridine ring fused to an indole skeleton; it possesses numerous pharmacological activities, including anticancer. Previously, we reported a satisfactory 2D and 3D QSAR study on β-carboline derivatives. Based on QSAR studies, we
Ravindra Kumar Chourasiya, Ram Kishore Agrawal, Ankur Vaidya   +2 more
doaj   +1 more source

Similarity-based virtual screening using 2D fingerprints [PDF]

, 2006
This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known ...
Willett, P.
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

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

Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis [PDF]

, 2003
This paper reviews the work of the Chemoinformatics Research Group in the Department of Information Studies at the University of Sheffield, focusing particularly on the work carried out in the period 1985-2002.
Bishop, N., Gillet, V.J., Holliday, J.D., Willett, P.   +3 more
core   +1 more source

Combretastatin A-4 based thiophene derivatives as antitumor agent: Development of structure activity correlation model using 3D-QSAR, pharmacophore and docking studies

Future Journal of Pharmaceutical Sciences, 2017
The structure and ligand based synergistic approach is being applied to design ligands more correctly. The present report discloses the combination of structure and ligand based tactics i.e., molecular docking, energetic based pharmacophore ...
Vijay K. Patel, Avineesh Singh, Deepak K. Jain, Preeti Patel, Ravichandran Veerasamy, Prabodh C. Sharma, Harish Rajak   +6 more
doaj   +1 more source

In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies

Molecules, 2021
Papain-like protease is an essential enzyme in the proteolytic processing required for the replication of SARS-CoV-2. Accordingly, such an enzyme is an important target for the development of anti-SARS-CoV-2 agents which may reduce the mortality ...
Mohamed S. Alesawy, Eslam B. Elkaeed, Aisha A. Alsfouk, Ahmed M. Metwaly, Ibrahim H. Eissa   +4 more
doaj   +1 more source

The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions [PDF]

, 2018
Accepted for publication in a future issue of Future Medicinal Chemistry.The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative ...
Blomberg N, Choi SH, Hastings J, Hirschey J, Mire Zloh, Stewart B Kirton, Wang X   +6 more
core   +2 more sources

Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Computation, 2020
To date, SARS-CoV-2 infectious disease, named COVID-19 by the World Health Organization (WHO) in February 2020, has caused millions of infections and hundreds of thousands of deaths.
Giulia Culletta, Maria Rita Gulotta, Ugo Perricone, Maria Zappalà, Anna Maria Almerico, Marco Tutone   +5 more
doaj   +1 more source