December 4, 2018


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

Authored By:

Jeremy R. Ash & Jacqueline M. Hughes-Oliver


Journal of Cheminformatics




The goal of chemmodlab is...

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...

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...

August 15, 2017


Motivation: There is a growing interest for the broad use of Augmented Reality (AR) and Virtual Reality (VR) in the fields of bioinformatics and cheminformatics to visualize complex biological and chemical structures. AR and VR technologies allow for stunning...

May 15, 2017


Quantitative Structure-Activity Relationship (QSAR) models typically rely on 2D and 3D molecular descriptors to characterize chemicals and forecast their experimental activities. Previously, we showed that even the most reliable 2D QSAR models and structure-ba...

January 22, 2017

Jeremy recently organized and taught a workshop on TreeScaper, software that he helped develop, for the Society of Systematics Biologist Conference in Baton Rouge, Louisiana.  

TreeScaper provides a collection of visual and quantitative tools for exploring and...

August 22, 2016

Leveraging GPU-Accelerated Molecular Dynamics Simulations to Compute and Analyze the 4D Chemical Descriptor Space of ERK2 Kinase Inhibitors

Jeremy Ash (1) and Denis Fourches (1,2)

1 Bioinformatics Research Center, North Carolina State University, Raleigh, USA. 
2 Depar...

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