A Windows-based suite of physical/chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).
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Calculates the compound performance in experimental assays and animal models. TOPKAT exploits the molecular structure to measure and approve assessments of the toxic and environmental effects of chemicals. This software utilizes cross-validated quantitative structure toxicity relationship (QSTR) models for evaluating various measures of toxicity and interprets results via a patented Optimal Predictive Space (OPS) validation method.
A web server for the prediction of rodent oral toxicity. The prediction method is based on the analysis of the similarity of compounds with known median lethal doses (LD50) and incorporates the identification of toxic fragments, therefore representing a novel approach in toxicity prediction. In addition, the web server includes an indication of possible toxicity targets which is based on an in-house collection of protein-ligand-based pharmacophore models ('toxicophores') for targets associated with adverse drug reactions.
Allows users to detect small molecules. FAF-Drugs is a web application which allows users to filter large compound libraries or determine some ADME-Tox properties (Adsorption, Distribution, Metabolism, Excretion and Toxicity). The software first standardizes the molecular structures before computing the different parameters. It can assist in hit selection before chemical synthesis or ordering as well as in silico screening experiments.
A full-featured and flexible user-friendly open source application, which is able to estimate toxic hazard by applying a decision tree approach.
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Discover our proposed protocols.
They are easy to use or edit to meet your needs.
They are easy to use or edit to meet your needs.
Modification of S Adenosyl l Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation
Tools (3):
MOE, ChemSketch, Toxtree
Topics (1):
Drug design
In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts
Tools (4):
PaDEL-descriptor, RDKit, ChemDes, MetaADEDB
Topics (1):
Drug design
Screening Analogs of β OG Pocket Binder as Fusion Inhibitor of Dengue Virus 2
Tools (4):
MOE, ChemSketch, VEGA ZZ, Toxtree
Topics (1):
Drug design
Homology modeling and virtual screening approaches to identify potent inhibitors of VEB 1 β lactamase
Tools (4):
Swiss-PdbViewer, PyMOL, UCSF Chimera, Toxtree
Topics (1):
Drug design
Molecular Docking Analysis of Phytic Acid and 4 hydroxyisoleucine as Cyclooxygenase 2, Microsomal Prostaglandin E Synthase 2, Tyrosinase, Human Neutrophil Elastase, Matrix Metalloproteinase 2 and 9, Xanthine Oxidase, Squalene Synthase, Nitric Oxide Synthase, Human Aldose Reductase, and Lipoxygenase Inhibitors
Tools (4):
Molinspiration, TOPKAT, CHARMM, RCSB PDB
Topics (16):
Drug design, Homo sapiens, Sexually Transmitted Diseases, Viral, Retroviridae Infections, HIV Infections, Drug-Related Side Effects and Adverse Reactions, Nitric Oxide, Oxides, Reactive Nitrogen Species, Sugar Alcohols, Inositol, Inositol Phosphates, Hydrocarbons, Acyclic, Terpenes, Xanthines, Heterocyclic Compounds, 2-Ring