Publications


Publications
Identification of Tau Stem Loop RNA Stabilizers

Journal of Biomolecular Screening

Donahue CP, Ni J, Rozners E, Glicksman MA, Wolfe MS
Journal of Biomolecular Screening - vol. 12 789-799 (2007)

Alternative splicing of tau exon 10 produces tau isoforms with either 3 (3R) or 4 (4R) repeated microtubule-binding domains. Increased ratios of 4R to 3R tau expression, above the physiological 1:1, leads to neurofibrillary tangles and causes neurode-generative disease. An RNA stem loop structure plays a significant role in determining the ratio, with decreasing stability […]

Publications
High-Troughput Identification of Inhibitors of Human Mitochondrial Peptide Deformylase

J. Biomol. Screen

Antczak C, Shum D, Escobar S, Bassit B, Seshan VE, Wu N, Yang G, Li Y, Scheinberg DA, Djaballah H
J. Biomol. Screen - vol. 12 521-535 (2007)

Publications
Modeling promiscuity based on in vitro safety pharmacology profiling data

ChemMedChem

Azzaoui K, Hamon J, Faller B, Whitebread S, Jacoby E, Bender A, Jenkins JL, Urban L
ChemMedChem - vol. 2 874-880 (2007)

This study describes a method for mining and modeling binding data obtained from a large panel of targets (in vitro safety pharmacology) to distinguish differences between promiscuous and selective compounds. Two naïve Bayes models for promiscuity and selectivity were generated and validated on a test set as well as publicly available drug databases. The model […]

Publications
Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure

ChemMedChem

Bender A, Scheiber J, Glick M, Davies JW, Azzaoui K, Hamon J, Urban L, Whitebread S, Jenkins JL
ChemMedChem - vol. 2 861-873 (2007)

Preclinical Safety Pharmacology (PSP) attempts to anticipate adverse drug reactions (ADRs) during early phases of drug discovery by testing compounds in simple, in vitro binding assays (that is, preclinical profiling). The selection of PSP targets is based largely on circumstantial evidence of their contribution to known clinical ADRs, inferred from findings in clinical trials, animal […]

Publications
A comparison of the chemical properties of drugs and FEMA/FDA notified GRAS chemical compounds used in the food industry

Food and Chemical Toxicology

Sprous DG, Salemme FR
Food and Chemical Toxicology - vol. 45 1419-1427 (2007)

The range of molecular properties of generally recognized as safe (GRAS) compounds that are typically used in food and beverage products is compared to marketed drugs. It is observed that GRAS compounds differ from marketed drugs with respect to several molecular descriptors, including molecular weight, H-bond acceptor count, H-bond donor count, aromatic ring count, basic […]

Publications
Identification of novel pharmacological activities of an antifungal agent, nystatin, to promote dendritic cell maturation

J Invest Dermatol

Ogawa Y, Mizumoto N, Tanaka H, Matsushima H, Takashima A
J Invest Dermatol - vol. 126 349-353 (2006)

As an unbiased functional screen to identify agents activating dendritic cells (DCs), we recently developed a DC-based biosensor system, in which a stable murine DC line XS106 was engineered to express the yellow fluorescent protein (YFP) gene under the control of the IL-1beta promoter. Here we report that nystatin (NYT), an antifungal drug of the […]

Publications
A High-Throughput Drug Screen Targeted to the 5’Untranslated Region of Alzheimer Amyloid Precursor Protein mRNA

Journal of Biomolecular Screening

Bandyopadhyay S
Journal of Biomolecular Screening - vol. 11 469-480 (2006)

Publications
Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers

Molecular Diversity

Monge A, Arrault A, Marot C, Morin-Allory L
Molecular Diversity - vol. 10 389-403 (2006)

The data for 3.8 million compounds from structural databases of 32 providers were gathered and stored in a single chemical database. Duplicates are removed using the IUPAC International Chemical Identifier. After this, 2.6 million compounds remain. Each database and the final one were studied in term of uniqueness, diversity, frameworks, ‘drug-like’ and ‘lead-like’ properties. This […]

Publications
Inhibition of the enzymatic activity of heme oxygenases by azole-based antifungal drugs.

The Journal of pharmacology and experimental therapeutics

Kinobe RT, Dercho RA, Vlahakis JZ, Brien JF, Szarek WA, Nakatsu K
The Journal of pharmacology and experimental therapeutics - vol. 319 277-284 (2006)

Ketoconazole (KTZ) and other azole antifungal agents are known to have a variety of actions beyond the inhibition of sterol synthesis in fungi. These drugs share structural features with a series of novel heme oxygenase (HO) inhibitors designed in our laboratory. Accordingly, we hypothesized that therapeutically used azole-based antifungal drugs are effective HO inhibitors. Using […]

Publications
Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries.

Proceedings of the National Academy of Sciences of the United States of America

Inglese J, Auld DS, Jadhav A, Johnson RL, Simeonov A, Yasgar A, Zheng W, Austin CP
Proceedings of the National Academy of Sciences of the United States of America - vol. 103 11473-11478 (2006)

High-throughput screening (HTS) of chemical compounds to identify modulators of molecular targets is a mainstay of pharmaceutical development. Increasingly, HTS is being used to identify chemical probes of gene, pathway, and cell functions, with the ultimate goal of comprehensively delineating relationships between chemical structures and biological activities. Achieving this goal will require methodologies that efficiently […]