Extreme gradient boosting as a method for quantitative structure–activity relationships
…, WM Wang, A Liaw, J Ma, EM Gifford - Journal of chemical …, 2016 - ACS Publications
In the pharmaceutical industry it is common to generate many QSAR models from training
sets containing a large number of molecules and a large number of descriptors. The best …
sets containing a large number of molecules and a large number of descriptors. The best …
Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties
…, EM Gifford, T Liston, CL Waller, M Hohman… - Drug metabolism and …, 2010 - ASPET
Ligand-based computational models could be more readily shared between researchers
and organizations if they were generated with open source molecular descriptors [eg, …
and organizations if they were generated with open source molecular descriptors [eg, …
Systems chemical biology and the Semantic Web: what they mean for the future of drug discovery research
Systems chemical biology, the integration of chemistry, biology and computation to generate
understanding about the way small molecules affect biological systems as a whole, as well …
understanding about the way small molecules affect biological systems as a whole, as well …
Development of CYP3A4 inhibition models: comparisons of machine-learning techniques and molecular descriptors
R Arimoto, MA Prasad, EM Gifford - SLAS Discovery, 2005 - Elsevier
Computational models of cytochrome P450 3A4 inhibition were developed based on high-throughput
screening data for 4470 proprietary compounds. Multiple models differentiating …
screening data for 4470 proprietary compounds. Multiple models differentiating …
The development and validation of a computational model to predict rat liver microsomal clearance
…, KD Johnson, PH Lee, GS Cowan, EM Gifford… - Journal of …, 2009 - Elsevier
As the cost of discovering and developing new pharmaceutically relevant compounds continues
to rise, it is increasingly important to select the right molecules to prosecute very early in …
to rise, it is increasingly important to select the right molecules to prosecute very early in …
Comparing bioassay response and similarity ensemble approaches to probing protein pharmacology
…, KJ McConnell, N Wale, DJ Wild, EM Gifford - …, 2011 - academic.oup.com
Motivation: Networks to predict protein pharmacology can be created using ligand similarity
or using known bioassay response profiles of ligands. Recent publications indicate that …
or using known bioassay response profiles of ligands. Recent publications indicate that …
Scaffold searching: automated identification of similar ring systems for the design of combinatorial libraries
M Bohl, J Dunbar, EM Gifford, T Heritage… - Quantitative …, 2002 - Wiley Online Library
Rigid ring systems can be used to position receptor‐binding functional groups in 3D space
and they thus play an increasingly important role in the design of combinatorial libraries. This …
and they thus play an increasingly important role in the design of combinatorial libraries. This …
Visualizing relative occurrences in metabolic transformations of xenobiotics using structure-activity maps
EM Gifford, MA Johnson, DG Kaiser… - Journal of chemical …, 1992 - ACS Publications
Structure maps are presented as an efficient means of indicating structure-reactivity relationships
in metabolic pathway databases. The relative occurrence of N-demethylation and N-…
in metabolic pathway databases. The relative occurrence of N-demethylation and N-…
Automated breast cancer image classification based on integration of noisy-and model and fully connected network
…, J Kang, B Dogdas, D Rollins, EM Gifford - Image Analysis and …, 2018 - Springer
In this paper, we proposed an automated pathological image classification approach for
supporting breast cancer (BC) diagnosis, eg, BC image classification for categories of normal, …
supporting breast cancer (BC) diagnosis, eg, BC image classification for categories of normal, …
Interactions between chlorinated dioxins and a positively charged molecular probe: New molecular interaction potential
…, SB Little, EM Gifford - Journal of computational …, 1998 - Wiley Online Library
Interaction with the ligand binding domain of receptors for natural chemicals present one
potential mechanism for the biological effects of environmental chemicals. Evidence suggests …
potential mechanism for the biological effects of environmental chemicals. Evidence suggests …