Rule Extraction from a Mutagenicity Data Set Using Adaptively Grown Phylogenetic-like Trees

Rule Extraction from a Mutagenicity Data Set Using Adaptively Grown Phylogenetic-like Trees

Publication: J Chem Inf Model
Software: MedChem Studio™

A public bacterial mutagenicity database was classified into 2-D structural families using a set of specific algorithms and clustering techniques that find overlapping...

Data Analysis of High-Throughput Screening Results:  Application of Multidomain Clustering to the NCI Anti-HIV Data Set

Data Analysis of High-Throughput Screening Results:  Application of Multidomain Clustering to the NCI Anti-HIV Data Set

Publication: J Med Chem
Software: MedChem Studio™

The routine use of high-throughput screening (HTS) systems in the drug discovery process has resulted in an increasing need for fast, reliable analysis of massive amounts of data.

Rapid Assessment of Data Set Structures

Rapid Assessment of Data Set Structures

Authors: Vecchione P
Conference: Pharmaceutical Industry SAS Users Group (PharmaSUG)

When SAS® data is received from an external source, such as a sponsor, CRO, or another department, it is important to assess the new data to determine if variables have been added or removed, locate…

Pharmacodynamics in the evaluation of drug regimens

Pharmacodynamics in the evaluation of drug regimens

Publication: Ann Pharmacother

We believe, especially in an era of increasing antimicrobial resistance, that the integration of PK/PD models and stochastic techniques provides a powerful new tool...

Predicting the impact of physiological and biochemical processes on oral drug bioavailability

Predicting the impact of physiological and biochemical processes on oral drug bioavailability

Publication: Adv Drug Deliv Rev
Software: GastroPlus®
Division: PBPK

Recent advances in computational methods applied to the fields of drug delivery and biopharmaceutics will be reviewed with a focus on prediction of the impact of physiological and biochemical factors on...

Ties in Proximity and Clustering Compounds

Ties in Proximity and Clustering Compounds

Publication: J Chem Inf Model
Software: MedChem Studio™

Hierarchical clustering algorithms such as Wards or complete-link are commonly used in compound selection and diversity analysis. Many such applications utilize binary representations of chemical structures...

Results of a new classification algorithm combining K nearest neighbors and recursive partitioning

Results of a new classification algorithm combining K nearest neighbors and recursive partitioning

Authors: Miller DW
Publication: J Chem Inf Model
Software: MedChem Studio™

We present results of a new computational learning algorithm combining favorable elements of two well-known techniques:  K nearest neighbors and recursive partitioning.