New Developments in Medicinal Chemistry

Volume: 2

Indexed in: EMBASE, EBSCO.

This e-book series is recommended for readers who are interested in or work with current theoretical and experimental research in medicinal chemistry, with an emphasis on computer aided-drug design ...
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ADME/Tox Predictions in Drug Design

Pp. 192-212 (21)

Ricardo Pereira Rodrigues, Jonathan Resende de Almeida, Evandro Pizeta Semighini, Flávio Roberto Pinsetta, Susimaire Pedersoli Mantoani, Vinicius Barreto da Silva and Carlos Henrique Tomich de Paula da Silva

Abstract

Most drug candidate failures during clinical trials occur due to inappropriate ADMET properties. In this way, there is a major concern to identify possible ADMET failures during the early stages of drug design projects and optimize such properties in order to reduce time and costs. In silico ADMET predictions comprise various strategies that play a central role when considering the task of profiling lead compounds regarding potential ADMET failures. We will discuss the computational strategies, methods and softwares used, actually, to profile ADMET and how they could be helpful during drug design.

Keywords:

Absorption, ADME properties, bioavailability, distribution, drug design, excretion, hydrogen bond acceptors, hydrogen bond donors, in silico predictions, Ionization constant, lipophilicity, LogP, metabolism, rule of five, software, solubility, toxicity.

Affiliation:

School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, SP, Brazil.