December 4, 2018
George Van Den Driessche
chemmodlab: a cheminformatics modeling laboratory R package for fitting and assessing machine learning models
Jeremy R. Ash & Jacqueline M. Hughes-Oliver
Journal of Cheminformatics
The goal of chemmodlab is...
Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds
Phyo Phyo Kyaw Zin, Gavin Williams and Denis Fourches
We report on the development of a chem...
Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure–Activity Relationships
Yen S. Low, Vinicius M. Alves , Denis Fourches , Alexander Sedykh, Carolina Horta Andrade , Eugene N. Muratov, Ivan Rusyn, an...
October 22, 2018
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
Tova N. Williams, George A. Van Den Driessche, Alain R. B. Valery, Denis F...
May 1, 2018
Xinhao's favorite article for the month of April was “Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays”.
The recognition of false positives in firefly luciferase assays has been a challenge for a long time. In this JCINF artic...
March 12, 2018
Title: Cheminformatics Analysis of Dynamic WNK-Inhibitor Interactions
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),...
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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