Works (7)
Updated: July 15th, 2023 21:19
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 and Modeling with MacrolactoneDB
Scientific Reports, 10(1).
MeSH headings : Biological Products / chemistry; Cheminformatics; Databases, Chemical; Machine Learning; Macrolides / chemistry; Models, Chemical; Quantitative Structure-Activity Relationship; Software
TL;DR:
This study develops MacrolactoneDB, which integrates nearly 14,000 existing macrolactones and their bioactivity information from different public databases, and new molecular descriptors to better characterize macrolide structures, and shows that merging descriptors yields the best predictive power with Random Forest models.
(via Semantic Scholar)
open access via www.nature.com (publisher PDF)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
15. Life on Land
(OpenAlex)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: September 7, 2020
2020 article
Cheminformatics Modeling of Closantel Analogues for Treating River Blindness
Kuenemann, M. A., Zin, P. P., Kuchibhotla, S., & Fourches, D. (2020, January 17). (Vol. 1). Vol. 1.
TL;DR:
The chemical space of closantel and all its synthesized analogues is investigated, focusing on the analysis of their potential binding modes towards OvCHT1, and cheminformatics analysis of the closantels analogues illustrated how minor structural changes in closantEL analogues can impact their OvCHt1 activity.
(via Semantic Scholar)
Source: ORCID
Added: February 20, 2022
2020 journal article
Molecule Property Analyses of Active Compounds for Mycobacterium tuberculosis
JOURNAL OF MEDICINAL CHEMISTRY, 63(17), 8917–8955.
MeSH headings : Antitubercular Agents / chemistry; Antitubercular Agents / metabolism; Antitubercular Agents / pharmacology; Antitubercular Agents / therapeutic use; Bacterial Proteins / antagonists & inhibitors; Bacterial Proteins / metabolism; Drug Discovery; Drug Resistance, Bacterial; Humans; Mycobacterium tuberculosis / drug effects; Mycobacterium tuberculosis / metabolism; Nitroimidazoles / chemistry; Nitroimidazoles / metabolism; Nitroimidazoles / pharmacology; Nitroimidazoles / therapeutic use; Nucleoside-Phosphate Kinase / antagonists & inhibitors; Nucleoside-Phosphate Kinase / metabolism; Structure-Activity Relationship; Tuberculosis / drug therapy
TL;DR:
The molecule-centred cheminformatics analyses points to the need to dramatically increase the diversity of chemical libraries tested and get outside of the historic Mtb property space if the authors are to generate novel improved antitubercular leads.
(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: October 12, 2020
2020 journal article
SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides
Journal of Cheminformatics, 12(1).
author keywords: Macrolides; PKS enumerator; In silico chemical library software; Polyketides
TL;DR:
A new cheminformatics enumeration technology—SIME, synthetic insight-based macrolide enumerator—a new and improved software technology that can enumerate fully assembled macrolides with synthetic feasibility by utilizing the constitutional and structural knowledge extracted from biosynthetic aspects of macrolided.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: April 27, 2020
2020 journal article
Structural-based connectivity and omic phenotype evaluations (SCOPE): a cheminformatics toolbox for investigating lipidomic changes in complex systems
ANALYST, 145(22), 7197–7209.
MeSH headings : Cheminformatics; Lipidomics; Lipids; Mass Spectrometry; Phenotype
TL;DR:
A Structural-based Connectivity and Omic Phenotype Evaluations (SCOPE) cheminformatics toolbox to aid in these evaluations of lipid species and their respective biological roles is developed.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: November 24, 2020
2018 journal article
Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds
Journal of Cheminformatics, 10(1).
TL;DR:
A cheminformatics approach and associated software that allows for designing and generating libraries of virtual macrocycle/macrolide scaffolds with user-defined constitutional and structural constraints and the chemical diversity and distribution of structural motifs in V1M library is introduced.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: December 3, 2018
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Updated: January 24th, 2022 22:17
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