Results 61 to 70 of about 36,254 (282)

Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method [PDF]

, 2009
Ward's method is extensively used for clustering chemical structures represented by 2D fingerprints. This paper compares Ward clusterings of 14 datasets (containing between 278 and 4332 molecules) with those obtained using the Szekely–Rizzo clustering ...
Bureau, R., Mueller, C., Varin, T., Willett, P.   +3 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

Pharmacophore Based Virtual Screening Approach to Identify Selective PDE4B Inhibitors.

Iranian journal of pharmaceutical research : IJPR, 2017
Phosphodiesterase 4 (PDE4) has been established as a promising target in asthma and chronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known to reduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. This makes the development of PDE4B subtype selective inhibitors a desirable research goal.
Gaurav, Anand, Gautam, Vertika
openaire   +2 more sources

Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches

Molecules, 2020
Adenosine Receptor Type 2A (A2AAR) plays a role in important processes, such as anti-inflammatory ones. In this way, the present work aimed to search for compounds by pharmacophore-based virtual screening.
Kelton L. B. dos Santos, Jorddy N. Cruz, Luciane B. Silva, Ryan S. Ramos, Moysés F. A. Neto, Cleison C. Lobato, Sirlene S. B. Ota, Franco H. A. Leite, Rosivaldo S. Borges, Carlos H. T. P. da Silva, Joaquín M. Campos, Cleydson B. R. Santos   +11 more
doaj   +1 more source

In Silico Identification of Lead Compounds for Pseudomonas Aeruginosa PqsA Enzyme: Computational Study to Block Biofilm Formation

Biomedicines, 2023
Pseudomonas aeruginosa is an opportunistic Gram-negative bacterium implicated in acute and chronic nosocomial infections and a leading cause of patient mortality.
Muhammad Shahab, Muhammad Danial, Taimur Khan, Chaoqun Liang, Xiuyuan Duan, Daixi Wang, Hanzi Gao, Guojun Zheng   +7 more
doaj   +1 more source

Structure-based discovery of fiber-binding compounds that reduce the cytotoxicity of amyloid beta. [PDF]

, 2013
Amyloid protein aggregates are associated with dozens of devastating diseases including Alzheimer's, Parkinson's, ALS, and diabetes type 2. While structure-based discovery of compounds has been effective in combating numerous infectious and metabolic ...
Eisenberg, David S, Hughes, Michael P, Jiang, Lin, Landau, Meytal, Leibly, David, Liu, Cong, Zhao, Minglei   +6 more
core   +1 more source

Hybrid Pharmacophore- and Structure-Based Virtual Screening Pipeline to Identify Novel EGFR Inhibitors That Suppress Non-Small Cell Lung Cancer Cell Growth

International Journal of Molecular Sciences, 2022
Dysregulated epidermal growth factor receptor (EGFR) expression is frequently observed in non-small cell lung cancer (NSCLC) growth and metastasis. Despite recent successes in the development of tyrosine kinase inhibitors (TKIs), inevitable resistance to
Chia-Wei Weng, Chia-Hsuan Wei, Jeng-Yuan Tsai, Yi-Hua Lai, G. Chang, Jeremy J. W. Chen   +5 more
semanticscholar   +1 more source

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

Identification of coumarin derivatives targeting acetylcholinesterase for Alzheimer's disease by field-based 3D-QSAR, pharmacophore model-based virtual screening, molecular docking, MM/GBSA, ADME and MD Simulation study

Current Research in Structural Biology
Alzheimer's disease (AD) leads to gradual memory loss including other compromised cognitive abilities. Acetylcholinesterase (AChE), an important biochemical enzyme from the cholinesterase (ChE) family, is recognized as primary pharmacological target for ...
B. Saha, Agnidipta Das, Kailash Jangid, Amit Kumar, Vinod Kumar, Vikas Jaitak   +5 more
semanticscholar   +1 more source

Nutraceutical search through the pipeline of pharmacophore-based virtual screening [PDF]

, 2016
Nutraceuticals are food or their parts, present in conventional or non-conventional form, with verified safety and health benefits, beyond their nutritional value. In this work, we describe a novel pipeline for nutraceutical compounds research in the field of pharmacophore screening, providing a new idea for drug discovery.
Amit Dubey, Eugenio Del Prete, Serena Dotolo, Angelo Gaeta, Anna Marabotti, Pramod W. Ramteke, Angelo Facchiano   +6 more
openalex   +2 more sources