ChemSuite: A package for chemoinformatics calculations and machine learning

Chemical Biology & Drug Design
Sujit R TangadpalliwarPrabha Garg

Abstract

Prediction of biological and toxicological properties of small molecules using in silico approaches has become a wide practice in pharmaceutical research to lessen the cost and enhance productivity. The development of a tool "ChemSuite," a stand-alone application for chemoinformatics calculations and machine-learning model development, is reported. Availability of multi-functional features makes it widely acceptable in various fields. Force field such as UFF is incorporated in tool for optimization of molecules. Packages like RDKit, PyDPI and PaDEL help to calculate 1D, 2D and 3D descriptors and more than 10 types of fingerprints. MinMax Scaler and Z-Score algorithms are available to normalize descriptor values. Varied descriptor selection and machine-learning algorithms are available for model development. It allows the user to add their own algorithm or extend the software for various scientific purposes. It is free, open source and has user-friendly graphical interface, and it can work on all major platforms.

References

May 1, 1995·Pathology International·T NaritaS Yokoyama
Mar 23, 2011·Journal of Computational Chemistry·Chun Wei Yap
Nov 7, 2012·Annals of Pediatric Cardiology·Henry Chubb, John M Simpson
Sep 21, 2013·Journal of Chemical Information and Modeling·Dong-Sheng CaoShao Liu
Oct 7, 2014·Wiley Interdisciplinary Reviews. Computational Molecular Science·John B O Mitchell
Sep 11, 2016·BMC Bioinformatics·Xi Hang CaoZoran Obradovic

❮ Previous
Next ❯

Citations

Jun 20, 2019·International Journal of Environmental Research and Public Health·Fei QianJian Wang

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Molecular Informatics
Alexandre Varnek, Igor Baskin
Current Opinion in Drug Discovery & Development
Frank Brown
SAR and QSAR in Environmental Research
Johann Gasteiger
© 2022 Meta ULC. All rights reserved