Abstract
In Silico predictive ADME/Tox screening of compounds is one of the hottest areas in drug discovery. To provide predictions of compound drug-like characteristics early in modern drug-discovery decision making, computational technologies have been widely accepted to develop rapid high throughput in silico ADMET analysis. It is widely perceived that the early screening of chemical entities can significantly reduce the expensive costs associated with late stage failures of drugs due to poor ADME/Tox properties. Drug toxic effects are broadly defined to include toxicity, mutagenicity, carcinogenicity, teratogenicity, neurotoxicity and immunotoxicity. Toxicity prediction techniques and structure-activity relationships relies on the accurate estimation and representation of physico-chemical and toxicological properties. This review highlights some of the freely and commercially available softwares for toxicity predictions. The information content can be utilized as a guide for the scientists involved in the drug discovery arena.
Keywords: Toxicity prediction, In silico, TOPKAT, LAZAR, DEREK, MULTICASE, HazardExpert, OncoLogic
Mini-Reviews in Medicinal Chemistry
Title: Computer-Assisted Methods in Chemical Toxicity Prediction
Volume: 7 Issue: 5
Author(s): C. Gopi Mohan, Tamanna Gandhi, Divita Garg and Ranajit Shinde
Affiliation:
Keywords: Toxicity prediction, In silico, TOPKAT, LAZAR, DEREK, MULTICASE, HazardExpert, OncoLogic
Abstract: In Silico predictive ADME/Tox screening of compounds is one of the hottest areas in drug discovery. To provide predictions of compound drug-like characteristics early in modern drug-discovery decision making, computational technologies have been widely accepted to develop rapid high throughput in silico ADMET analysis. It is widely perceived that the early screening of chemical entities can significantly reduce the expensive costs associated with late stage failures of drugs due to poor ADME/Tox properties. Drug toxic effects are broadly defined to include toxicity, mutagenicity, carcinogenicity, teratogenicity, neurotoxicity and immunotoxicity. Toxicity prediction techniques and structure-activity relationships relies on the accurate estimation and representation of physico-chemical and toxicological properties. This review highlights some of the freely and commercially available softwares for toxicity predictions. The information content can be utilized as a guide for the scientists involved in the drug discovery arena.
Export Options
About this article
Cite this article as:
Gopi Mohan C., Gandhi Tamanna, Garg Divita and Shinde Ranajit, Computer-Assisted Methods in Chemical Toxicity Prediction, Mini-Reviews in Medicinal Chemistry 2007; 7 (5) . https://dx.doi.org/10.2174/138955707780619554
DOI https://dx.doi.org/10.2174/138955707780619554 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
Call for Papers in Thematic Issues
Bioprospecting of Natural Products as Sources of New Multitarget Therapies
According to the Convention on Biological Diversity, bioprospecting is the exploration of biodiversity and indigenous knowledge to develop commercially valuable products for pharmaceutical and other applications. Bioprospecting involves searching for useful organic compounds in plants, fungi, marine organisms, and microorganisms. Natural products traditionally constituted the primary source of more than ...read more
Computational Frontiers in Medicinal Chemistry
The thematic issue "Computational Frontiers in Medicinal Chemistry" provides a robust platform for delving into state-of-the-art computational methodologies and technologies that significantly propel advancements in medicinal chemistry. This edition seeks to amalgamate top-tier reviews spotlighting the latest trends and breakthroughs in the fusion of computational approaches, including artificial intelligence (AI) ...read more
Natural Products and Dietary Supplements in Alleviation of Metabolic, Cardiovascular, and Neurological Disorders
Metabolic disorders like diabetes, obesity, inflammation, oxidative stress, cancer etc, cardiovascular disorders like angina, myocardial infarction, congestive heart failure etc as well as neurological disorders like Alzheimer?s, Parkinson?s, Epilepsy, Depression, etc are the global burden. They covered the major segment of the diseases and disorders from which the human community ...read more
Natural Products in Drug Discovery
Natural products have always been one of the important ways of drug discovery due to their novel skeleton and diverse functional group characteristics. According to statistics, between 1981 and 2019, the FDA approved a total of 1,394 small molecule drugs for marketing, of which 930 marketed drugs originated from the ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
Related Articles
-
Tityus serrulatus Scorpion Venom and Toxins: An Overview
Protein & Peptide Letters Why and How We Should Treat Elderly Patients with Hypertension?
Current Vascular Pharmacology Fatty Acid Amide Hydrolase: A Potential Target for Next Generation Therapeutics
Current Pharmaceutical Design Endocrine Orchestration of Cardiovascular, Gastrointestinal and Hypothalamic Control
Current Medicinal Chemistry Antimetastatic Activities and Mechanisms of Bisdioxopiperazine Compounds
Anti-Cancer Agents in Medicinal Chemistry Clinical Pharmacokinetics of Systemically Administered Antimycotics
Current Clinical Pharmacology WITHDRAWN: ESBLA: An Edge-Significance Based Modified Louvain Algorithm for Event Detection from Tweets
Recent Advances in Computer Science and Communications Improvement in Quality of Life in Old People with Aortic Stenosis after Transcatheter Aortic Valve Implantation
Current Signal Transduction Therapy MicroRNAs and Peroxisome Proliferator-Activated Receptors Governing the Differentiation of Mesenchymal Stem Cells
Current Stem Cell Research & Therapy Cardiovascular Effects of Modulators of Soluble Guanylyl Cyclase Activity
Cardiovascular & Hematological Agents in Medicinal Chemistry Tipping the Balance Between Life and Death: Targeting Histone Acetylation for Cancer Therapy
Drug Delivery Letters Novel Quercetin Glycosides as Potent Anti-MRSA and Anti-VRE Agents
Recent Patents on Anti-Infective Drug Discovery Cellular Cardiomyoplasty – Challenges of a New Era
Current Tissue Engineering (Discontinued) Non Pregnant Human Uterus as Source of Mesenchymal Stem Cells
Current Stem Cell Research & Therapy Carnitine Metabolism and Deficit - When Supplementation is Necessary?
Current Pharmaceutical Biotechnology Antihypertensive Properties of Angiotensin-Converting Enzyme Inhibitors (ACEI) Independent of the Renin-Angiotensin System
Current Hypertension Reviews In Search for the Troponin of the Kidney
Current Medicinal Chemistry Fucose Specific Lectins in Cancer Research and Diagnosis
Drug Design Reviews - Online (Discontinued) Anemia in Chronic Heart Failure - Clinical and Prognostic Significance
Current Medicinal Chemistry - Cardiovascular & Hematological Agents Vascular Endothelial Growth Factor Inhibitor Therapy and Cardiovascular and Renal Damage in Renal Cell Carcinoma
Current Vascular Pharmacology