MY RESEARCH BLOG

April 19, 2019

On Monday, Oct. 29, 2018, Phyo Phyo successfully completed her preliminary examination for Ph.D. candidacy at North Carolina State! She presented her latest research about "Development and Application of Next-generation Cheminformatics Approaches" and discussed her wor...

April 19, 2019

Congratulations to Bethany Cook who completed her master degree in Chemistry in August 2018!! The Fourches lab wishes you the best in your future endeavors! She is now working as a data curator at ASRC Federal

She was one of the most hardworking, and sweetest students...

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...

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...

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

Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis

Authored By:

Tova N. Williams, Melaine A. Kuenemann, George A. Van Den Driessche, Antony J. Williams, Denis Fourches , and Harold S. Freeman...

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