MY RESEARCH BLOG

December 4, 2018

Title:

chemmodlab: a cheminformatics modeling laboratory R package for fitting and assessing machine learning models

Authored By:

Jeremy R. Ash & Jacqueline M. Hughes-Oliver

Journal:

Journal of Cheminformatics

DOI:

10.1186/s13321-018-0309-4 

Abstract:

The goal of chemmodlab is...

December 4, 2018

Title:

Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds

Authored By:

Phyo Phyo Kyaw Zin, Gavin Williams and Denis Fourches

Journal:

Journal of Cheminformatics

DOI:

10.1186/s13321-018-0307-6

Abstract:

We report on the development of a chem...

December 4, 2018

Title:

Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure–Activity Relationships

Authored By:

Yen S. Low, Vinicius M. Alves , Denis Fourches , Alexander Sedykh, Carolina Horta Andrade , Eugene N. Muratov, Ivan Rusyn, an...

October 22, 2018

Title:

Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library

Authored By:

Tova N. Williams, George A. Van Den Driessche, Alain R. B. Valery, Denis F...

Title: Cheminformatics Analysis of Dynamic WNK-Inhibitor Interactions

DOI: 10.1002/minf.201700138

Abstract:

The With-No-Lysine (WNK) serine/threonine kinase family constitutes a unique and distinctive branch of the kinome. The four proteins of this family (WNK1/2/3/4) are...

February 26, 2018

Our second publication about modeling HLA-B*57:01 mediated adverse drug reactions has been accepted by the Journal of Cheminformatics (DOI: 10.1186/s13321-018-0257-z)!

In this study, we combined three docking models developed from X-ray crystals 3VRI, 3VRJ, and 3UPR (wi...

January 17, 2018

RealityConvert (http://www.realityconvert.com/) was recently featured by NC State News! The full feature can be found here.

This web-server was developed by Alex Borrel and Denis Fourches to aid chemists in visualizing proteins and molecules using virtual reality (VR),...

October 11, 2017

On Tuesday, Oct. 10, 2017, George successfully completed his preliminary examination for Ph.D. candidacy at North Carolina State! He presented his latest research about "Cheminformatics Approaches to Model HLA-Mediated Adverse Drug Reactions and Large Series of Chemica...

September 15, 2017

Dr. Melaine Kuenemannhas recently accepted a new position as a Post-Doctoral Research Associate at Servier. Servier is a leading pharmaceutical company founded in 1954 and headquarted in Suresnes, France. Currently, Servier has operating facilities in 148 countries, ha...

August 18, 2017

Three Fourches Lab members will be traveling to the 254th Fall ACS Meeting in Washington, DC from Aug. 20-24. They will be presenting the latest Fourches Lab research in several poster sessions and an oral presentation.

See presentation schedule below.

COMP 253: Reality...

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