Chapter 5 Recent Advances on in silico ADME Modeling

Junmei Wang, Tingjun Hou

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Although significant progress has been made on high-throughput screening (HTS) of absorption, distribution, metabolism and excretion (ADME), toxicity, and pharmacokinetic properties in drug discovery, the in silico ADME and toxicity (ADME-Tox) prediction still plays an important role in facilitating pharmaceutical companies to select drug candidates wisely prior to expensive clinical trials. Unlike in vitro or in vivo ADME-Tox assays, in silico ADME-Tox is particularly efficient and cheap to search a great number of compounds in screening libraries or virtual molecules in combinatorial chemistry prior to synthesizing them. In the last several years, a lot of new ADME-Tox models have been published and many new software packages and ADME-Tox databases have emerged. In this review, we will present the advances on some oral administration related ADME properties, which include aqueous solubility, Caco-2 and MDCK permeability, blood-brain barrier (BBB), human intestinal absorption (HIA), plasma protein binding (PPB), as well as oral bioavailability (F). We will not only simply review the recent published models but also provide our deep insight on how to construct more accurate and reliable ADME-Tox models.

Original languageEnglish (US)
Pages (from-to)101-127
Number of pages27
JournalAnnual Reports in Computational Chemistry
Volume5
DOIs
StatePublished - 2009

Fingerprint

Metabolism
Absorption
Modeling
Toxicity
Screening
Combinatorial Chemistry
High-throughput Screening
Pharmacokinetics
Drug Discovery
Solubility
Pharmaceuticals
Software packages
Pharmaceutical Preparations
Drug products
Blood Proteins
Software Package
Assays
Clinical Trials
Permeability
Blood

Keywords

  • ADME-Tox
  • blood-brain barrier
  • Caco-2 absorption
  • human intestinal absorption
  • oral bioavailability
  • plasma protein binding
  • QSAR
  • solubility

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Chapter 5 Recent Advances on in silico ADME Modeling. / Wang, Junmei; Hou, Tingjun.

In: Annual Reports in Computational Chemistry, Vol. 5, 2009, p. 101-127.

Research output: Contribution to journalArticle

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