MY RESEARCH BLOG

September 13, 2019

Developing predictive and transparent approaches to the analysis of metabolite profiles across patient cohorts is of critical importance for understanding the events that trigger or modulate traits of interest (e.g., disease progression, drug metabolism, chemical risk...

September 13, 2019

Our new paper about the Renaissance of 4D-QSAR is now available in Expert Opinion on Drug Discovery.

Recently, 4D-QSAR has been experiencing a significant come-back due to rapid advances in GPU-accelerated molecular dynamic simulations and modern machine learning techni...

February 7, 2019

Peanut allergy is a worldwide health concern. Out of all the known peanut allergens, Ara h 2 is among the most potent ones. In our new collaborative paper, we investigate the potential use of polyphenolic compounds found in cranberries and/or blueberries to bind Ara h...

February 7, 2019

Modern technology stimulates the development of innovative classroom activities. We designed a 3D printing activity in two separate Organic Chemistry lectures of at least 200 students each. This assignment required students to 3D print a molecule of their choice, relyi...

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...

June 11, 2018

Confirmation of high-throughput screening data and novel mechanistic insights into VDR-xenobiotic interactions by orthogonal assays

Authored By:

Debabrata Mahapatra, Jill A Franzosa, Kyle Roell, Melaine Agnes Kuenemann, Keith A Houck, David M Reif, Denis Fourches, Seth W...

June 6, 2018

Predicting Adverse Drug Effects from Literature- and Database-Mined Assertions

Authored By:

La MK, Sedykh A, Fourches D, Muratov E, Tropsha A.

DOI: 

10.1007/s40264-018-0688-5

Abstract:

Introduction:

Given that adverse drug effects (ADEs) have led to post-market patient harm a...

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