A5063979551- Computational Drug Discovery Methods
- Chemical Synthesis and Analysis
- Tuberculosis Research and Epidemiology
- Biomedical Text Mining and Ontologies
- Genetics, Bioinformatics, and Biomedical Research
- Pharmacogenetics and Drug Metabolism
- Bioinformatics and Genomic Networks
- Monoclonal and Polyclonal Antibodies Research
- Click Chemistry and Applications
- Biotechnology and Related Fields
- Synthesis and pharmacology of benzodiazepine derivatives
- Multicomponent Synthesis of Heterocycles
- Analytical Chemistry and Chromatography
- Biosimilars and Bioanalytical Methods
- Trypanosoma species research and implications
- Chemical Synthesis and Reactions
- Research on Leishmaniasis Studies
- vaccines and immunoinformatics approaches
- Synthetic Organic Chemistry Methods
- Metabolomics and Mass Spectrometry Studies
- Semantic Web and Ontologies
- Science, Research, and Medicine
- Innovative Microfluidic and Catalytic Techniques Innovation
- Biomedical and Engineering Education
- Organic Chemistry Cycloaddition Reactions
Collaborative Drug Discovery (United States)
2010-2021
Arris (United States)
1998-2007
University of California, Berkeley
1993-1997
Lawrence Berkeley National Laboratory
1997
University of Michigan
1996
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTA general and expedient method for the solid-phase synthesis of 1,4-benzodiazepine derivativesBarry A. Bunin Jonathan EllmanCite this: J. Am. Chem. Soc. 1992, 114, 27, 10997–10998Publication Date (Print):December 1, 1992Publication History Published online1 May 2002Published inissue 1 December 1992https://pubs.acs.org/doi/10.1021/ja00053a067https://doi.org/10.1021/ja00053a067research-articleACS PublicationsRequest reuse permissionsArticle...
A library of 192 structurally diverse 1,4-benzodiazepine derivatives containing a variety chemical functionalities including amides, carboxylic acids, amines, phenols, and indoles was constructed from three components, 2-aminobenzophenones, amino alkylating agents, by employing Geysen's pin apparatus [Geysen, H. M., Rodda, S. J., Mason, T. Tribbick, G. & Schoofs, P. (1987) J. Immunol. Methods 102, 259-274]. Rigorous analytical verification the integrity yield representative collection...
Background Chagas disease is a neglected tropical (NTD) caused by the eukaryotic parasite Trypanosoma cruzi. The current clinical and preclinical pipeline for T. cruzi extremely sparse lacks drug target diversity. Methodology/Principal Findings In present study we developed computational approach that utilized data from several public whole-cell, phenotypic high throughput screens have been completed Broad Institute, including single screen of over 300,000 molecules in search chemical probes...
Ligand-based computational models could be more readily shared between researchers and organizations if they were generated with open source molecular descriptors [e.g., chemistry development kit (CDK)] modeling algorithms, because this would negate the requirement for proprietary commercial software. We initially evaluated model building algorithms using a training set of approximately 50,000 molecules test 25,000 human liver microsomal metabolic stability data. A C5.0 decision tree...
The search for molecules with activity against Mycobacterium tuberculosis (Mtb) is employing many approaches in parallel including high throughput screening and computational methods. We have developed a database (CDD TB) to capture public private Mtb data while enabling mining collaborations other researchers. used the along several cheminformatics produce models that describe active inactive compounds. compared these datasets those known FDA approved drugs between distribution of polar...
There is an urgent need for new drugs against tuberculosis which annually claims 1.7–1.8 million lives. One approach to identify potential leads screen in vitro small molecules Mycobacterium (Mtb). Until recently there was no central repository collect information on compounds screened. Consequently, it has been difficult analyze molecular properties of that inhibit the growth Mtbin vitro. We have collected data from publically available sources over 300 000 deposited Collaborative Drug...
High-throughput screening (HTS) in whole cells is widely pursued to find compounds active against Mycobacterium tuberculosis (Mtb) for further development towards new (TB) drugs. Hit rates from these screens, usually conducted at 10 25 µM concentrations, typically range less than 1% the low single digits. New approaches increase efficiency of hit identification are urgently needed learn past data. The pharmaceutical industry has many years taken advantage computational optimize compound...
In a decade with over half billion dollars of investment, more than 300 chemical probes have been identified to biological activity through NIH funded screening efforts. We collected the evaluations an experienced medicinal chemist on likely chemistry quality these based number criteria including literature related probe and potential reactivity. Over 20% were found be undesirable. Analysis molecular properties compounds scored as desirable suggested higher pKa, weight, heavy atom count,...
Bioinformatics and computer aided drug design rely on the curation of a large number protocols for biological assays that measure ability potential drugs to achieve therapeutic effect. These assay are generally published by scientists in form plain text, which needs be more precisely annotated order useful software methods. We have developed pragmatic approach describing according semantic definitions BioAssay Ontology (BAO) project, using hybrid machine learning based natural language...
We describe a file format that is designed to represent mixtures of compounds in way fully machine readable. This Mixfile intended fill the same role for substances are composed multiple components as venerable Molfile does specifying individual structures. much needed datastructure replace current practices communicating information about mixtures, which usually relies on human-readable text descriptions, drawing several species within single molecular diagram, or mutually incompatible ad...