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ChemBank

A web-based knowledge environment that includes freely available data derived from small molecules and small-molecule screens and resources for… 
National Institutes of Health

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2019
2019
Systematic evaluation of the mechanisms of zoledronic acid based on network pharmacology
2015
2015
Exploration of new drug-like inhibitors for serine/threonine protein phosphatase 5 of Plasmodium falciparum: a docking and simulation study
Protein phosphorylation is an important mechanism that implicates in physiology of any organism including parasitic protozoa… 
2014
2014
Molecular Dynamics simulations of Inhibitor of Apoptosis Proteins and identification of potential small molecule inhibitors.
2013
2013
Pharmacophore modelling and electronic feature analysis of hydroxamic acid derivatives, the HIV integrase inhibitors
Hydroxamic acid derivatives with metal ion binding properties were collected from the literature to generate a pharmacophore and… 
2013
2013
Challenges in Secondary Analysis of High Throughput Screening Data
Repurposing an existing drug for an alternative use is not only a cost effective method of development, but also a faster process… 
2012
2012
Molecular docking of (5E)-3-(2-aminoethyl)-5-(2- thienylmethylene)-1, 3-thiazolidine-2, 4-dione on HIV-1 reverse transcriptase: novel drug acting on enzyme
The study of Human immunodeficiency virus (HIV) in humans and animal models in last 31 years suggested that it is a causative… 
2011
2011
Capturing Structure-Activity Relationships from Chemogenomic Spaces
Modeling off-target effects is one major goal of chemical biology, particularly in its applications to drug discovery. Here, we… 
2010
2010
Integrating background knowledge from internet databases into predictive toxicology models
While data integration for data analysis has been investigated extensively in biological applications, it has not yet been so… 
2006
2006
A simple approach for indexing the oral druglikeness of a compound: discriminating druglike compounds from nondruglike ones.
A knowledge-based simple score has been developed for indexing the oral druglikeness of compounds based on the concept that oral… 
2001
2001
Database of molecular probes set to boost chemical genetics
A powerful open-access database that would link proteins to their role in cells and pinpoint their effects on whole organisms is… 
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