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Antitargets: Prediction and Prevention of Drug Side Effects


Description: This practice-oriented handbook surveys current knowledge on the prediction and prevention of adverse drug reactions related to off-target activity of small molecule drugs. It is unique in collating the current approaches into a single source, and includes several highly instructive case studies that may be used as guidelines on how to improve drug development projects.
With its large section on ADME-related effects, this is key knowledge for every drug developer.

Author Information

Roy Vaz is the head of investigative pharmacokinetics at the Bridgewater, NJ (USA) location of Sanofi-Aventis Pharmaceuticals. He received his Ph.D. in Organic Chemistry from the University of Florida, Gainesville (USA), after graduating from the Indian Institute of Technology in Mumbai (India). Prior to his present appointment, he has worked with Bristol-Myers-Squibb and Tripos. He is a specialist on the prediction and modeling of cytochrome-mediated drug metabolism.

Thomas Klabunde obtained his PhD in chemistry from the University of Münster (Germany). After a postdoctoral fellowship at the Texas A&M University, he was appointed Assistant Professor at the Institute for Bioscience and Technology in Houston (USA). Later on, he joined the pharmaceutical research of Sanofi-Aventis in Frankfurt (Germany), where he is currently a group leader. His main interest lies with drug design approaches for G protein-coupled receptors, notably in the areas of lead finding and chemogenomics.


Contents: PART I: GENERAL ASPECTS

Why drugs fail: study on side effects in New Chemical Entities
Predicting ADME properties and side effects: the BioPrint approach

PART II: ANTITARGETS AND SIDE-EFFECTS

The hERG channel: biology and mutational information
Pharmacophore for drugs involved in hERG blockage
Pharmacological and regulatory aspects of prolonged QT
Pharmacophore modeling for alpha1 receptors

PART III: ANTITARGETS IN ADME

Cytochrome P450s: drug-drug interactions
Cytochrome P450: an integrative modeling approach
Cytochrome P450: common substructures and reactivity
MetaSite: understanding metabolism in human cytochromes
CyP induction by pregnane X receptor
Ligand features essential for Cyp induction
Transporters and drug discovery
P-glycoprotein: computational models for substrates and inhibitors

PART IV: CASE STUDIES OF DRUG OPTIMIZATION AGAINST ANTITARGETS

Januvia (Sitagliptin): a selective DPP4 inhibitor
Optimization of hERG in drug discovery programs
PRX-00023: a selective 5-HT1A agonist




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