Works (5)
Updated: July 23rd, 2023 21:14
2020 journal article
Benchmarking 2D/3D/MD-QSAR Models for Imatinib Derivatives: How Far Can We Predict?
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60(7), 3342–3360.
MeSH headings : Benchmarking; Imatinib Mesylate / pharmacology; Molecular Docking Simulation; Quantitative Structure-Activity Relationship; Reproducibility of Results
TL;DR:
This work employed molecular docking and molecular dynamics on a large series of Imatinib derivatives and developed an ensemble of QSAR models relying on deep neural nets (DNN) and hybrid sets of 2D/3D/MD descriptors in order to predict the binding affinity and inhibition potencies of those compounds.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 24, 2020
2020 journal article
Cheminformatics Analysis of Fluoroquinolones and Their Inhibition Potency Against Four Pathogens
MOLECULAR INFORMATICS, 40(5).
MeSH headings : Anti-Bacterial Agents / chemistry; Anti-Bacterial Agents / pharmacology; Bacteria / drug effects; Cheminformatics; Drug Discovery; Escherichia coli / drug effects; Fluoroquinolones / chemistry; Fluoroquinolones / pharmacology; Microbial Sensitivity Tests; Pseudomonas aeruginosa / drug effects; Quantitative Structure-Activity Relationship; Staphylococcus aureus / drug effects; Streptococcus pneumoniae / drug effects
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Source: Web Of Science
Added: December 21, 2020
2018 journal article
Exploring drug space with ChemMaps.com
BIOINFORMATICS, 34(21), 3773–3775.
MeSH headings : Computational Biology; Databases, Pharmaceutical; Molecular Structure; Software; Web Browser
TL;DR:
This work developed the ChemMaps.com webserver to easily browse, navigate and mine chemical space, which features more than 8000 approved, in development, and rejected drugs, as well as over 47 000 environmental chemicals.
(via Semantic Scholar)
open access via doi.org (publisher PDF)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: December 3, 2018
2017 journal article
RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality
BIOINFORMATICS, 33(23), 3816–3818.
MeSH headings : Computational Biology / methods; Models, Molecular; Molecular Conformation; Software; Virtual Reality
TL;DR:
The RealityConvert software tool and associated website are presented, which allow users to easily convert molecular objects to high quality 3D models directly compatible for AR and VR applications.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Structural Isosteres of Phosphate Groups in the Protein Data Bank
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57(3), 499–516.
MeSH headings : Binding Sites; Cell Membrane / metabolism; Databases, Protein; Humans; Hydrophobic and Hydrophilic Interactions; Ligands; Models, Molecular; Phosphates / chemistry; Phosphates / metabolism; Protein Conformation
TL;DR:
A computational workflow to mine the Protein Data Bank for isosteric replacements that exist in different binding site environments but have not necessarily been identified and exploited in compound design found unexpected replacements that do not conserve charge or polarity.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
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