Abstract
In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis) software to perform virtual screening of large databases of compounds and reactions and to assess some ADME/Tox properties. ISIDA represents an ensemble of tools allowing users to store, search and analyze the data, to perform similarity searches in large databases of molecules and reactions, to build and validate QSAR models, and to generate and screen virtual combinatorial libraries. It uses its own descriptors (substructural molecular fragments and fuzzy pharmacophore triplets). Workflow can be easily organized by combining different ISIDA modules. Several examples of ISIDA applications (similarity search of potent benzodiazepine ligands with FPT, QSAR modeling of aqueous solubility, aquatic toxicity, tissue-air partition coefficients, anti-HIV activity, and screening of the “Chimiotheque Nationale” Database), are discussed. Particular attention is paid to mining reaction databases using Condensed Reaction Graphs approach.
Keywords: QSAR, ISIDA, ASNN, multi-task Learning, substructural molecular fragments, fuzzy pharmacophore triplets, condensed reaction graphs, ADME/Tox, aqueous solubility, aquatic toxicity
Current Computer-Aided Drug Design
Title: ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors
Volume: 4 Issue: 3
Author(s): Alexandre Varnek, Denis Fourches, Dragos Horvath, Olga Klimchuk, Cedric Gaudin, Philippe Vayer, Vitaly Solov'ev, Frank Hoonakker, Igor V. Tetko and Gilles Marcou
Affiliation:
Keywords: QSAR, ISIDA, ASNN, multi-task Learning, substructural molecular fragments, fuzzy pharmacophore triplets, condensed reaction graphs, ADME/Tox, aqueous solubility, aquatic toxicity
Abstract: In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis) software to perform virtual screening of large databases of compounds and reactions and to assess some ADME/Tox properties. ISIDA represents an ensemble of tools allowing users to store, search and analyze the data, to perform similarity searches in large databases of molecules and reactions, to build and validate QSAR models, and to generate and screen virtual combinatorial libraries. It uses its own descriptors (substructural molecular fragments and fuzzy pharmacophore triplets). Workflow can be easily organized by combining different ISIDA modules. Several examples of ISIDA applications (similarity search of potent benzodiazepine ligands with FPT, QSAR modeling of aqueous solubility, aquatic toxicity, tissue-air partition coefficients, anti-HIV activity, and screening of the “Chimiotheque Nationale” Database), are discussed. Particular attention is paid to mining reaction databases using Condensed Reaction Graphs approach.
Export Options
About this article
Cite this article as:
Varnek Alexandre, Fourches Denis, Horvath Dragos, Klimchuk Olga, Gaudin Cedric, Vayer Philippe, Solov'ev Vitaly, Hoonakker Frank, Tetko V. Igor and Marcou Gilles, ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors, Current Computer-Aided Drug Design 2008; 4 (3) . https://dx.doi.org/10.2174/157340908785747465
DOI https://dx.doi.org/10.2174/157340908785747465 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
- 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
-
Towards Better Drug Repositioning: Targeted Immunoinflammatory Therapy for Diabetic Nephropathy
Current Medicinal Chemistry Physiology and Pharmacology of the Vanilloid Receptor
Current Neuropharmacology Overview of Drug Therapy of COVID-19 with Safety and the Potential Clinical Benefits
Current Drug Therapy The Levels of Cognitive Flexibility and Cognitive Resilience and their Relationships with Academic Performance in College Students During the COVID-19 Pandemic
Current Psychiatry Research and Reviews Unraveling the Complexity of Amyotrophic Lateral Sclerosis: Recent Advances from the Transgenic Mutant SOD1 Mice
CNS & Neurological Disorders - Drug Targets Designed Multiple Ligands: Basic Research vs Clinical Outcomes
Current Medicinal Chemistry Antisense Oligonucleotide-Mediated Exon Skipping for Duchenne Muscular Dystrophy: Progress and Challenges
Current Gene Therapy Sulfated Oligosaccharides: New Targets for Drug Development?
Current Medicinal Chemistry Structure-Activity Relationships of Multidrug Resistance Reversers
Current Medicinal Chemistry Dual Human Carbonic Anhydrase/Cyclooxygenase-2 Inhibitors: A Promising Approach for Cancer Treatment
Anti-Cancer Agents in Medicinal Chemistry Prediction of Compounds with Specific Pharmacodynamic, Pharmacokinetic or Toxicological Property by Statistical Learning Methods
Mini-Reviews in Medicinal Chemistry Sodium Carbonate Sesquiperhydrate (2Na2CO3-3H2O2) Catalysed One-pot Synthesis of Biologically Dynamic Novel Substituted Spirooxirane Dicarboxamides
Current Catalysis Carbonic Anhydrases An Overview
Current Pharmaceutical Design Preface
Current Cancer Therapy Reviews Remediation of Cellular Hypoxic Damage by Pharmacological Agents
Current Pharmaceutical Design Microwave Assisted Synthesis and Antimicrobial Activity Evaluation of New Heterofunctionalized Norfloxacine Derivatives
Letters in Drug Design & Discovery Recent Development and Future Perspective of Antitubercular Therapy
Anti-Infective Agents in Medicinal Chemistry The Structure - Antituberculosis Activity Relationships Study in a Series of 5-(4-Aminophenyl)-4-Substituted-2,4-Dihydro-3h-1,2,4-Triazole-3-Thione Derivatives. A Combined Electronic-Topological and Neural Networks Approach
Medicinal Chemistry PDF Inhibitors: An Emerging Class of Antibacterial Drugs
Current Drug Targets - Infectious Disorders Pharmacophore-Based Virtual Screening
Current Medicinal Chemistry