Absorption, distribution, metabolism and expression/Toxicity property detection software tools | Drug discovery data analysis
Computational prediction of ADMET properties and adverse effects is an effective method to minimize the risk of late-stage attrition and reduce the number of safety issues. This method is now well established as a reliable and cost-effective approach to assist the drug discovery process. Computational models are used to focus medicinal chemistry efforts into the suitable chemical space; to connect, use and extend experimental data; to minimize the number of compounds to be synthesized; as well as to obtain a favorable biochemical and/or physicochemical profile.
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.
Simulates intravenous, oral, oral cavity, ocular, inhalation, dermal/subcutaneous, and intramuscular absorption, pharmacokinetics, and pharmacodynamics in humans and animals. GastroPlus is a mechanistically based simulation software package which combines a user-friendly interface with powerful science to help users make faster and more informed project decisions.
Provides a comprehensive software tool for whole-body physiologically based pharmacokinetic modeling. PK-Sim enables rapid access to all relevant anatomical and physiological parameters for humans and the most common laboratory animals (mouse, rat, minipig, dog, and monkey) that are contained in the integrated database. Moreover, access to different physiologically-based pharmacokinetic (PBPK) calculation methods to allow for fast and efficient model building and parameterization is provided. PK-Sim is designed for use by non-modeling experts and allows for minor structural model modifications. More importantly, PK-Sim is fully compatible with the expert modeling software tool MoBi, thereby allowing full access to all model details including the option for extensive model modifications and extensions. This way customized systems pharmacology models may be set up to deal with the challenges of modern drug research and development. PK-Sim and MoBi are parts of The Computational Systems Biology Software Suite.
Predicts ADME data and builds drug-like library using in silico method. PreADMET is a web-based application and can be accessed by browsers such as Netscape or Internet Explorer. It consists of four main parts as following: Molecular Descriptor Calculation, Drug-likeness Prediction, ADME Prediction, and Toxicity prediction. PreADMET supports friendly user interface and MS-Windows optimized software architecture, which easily provide useful numerical information related to absorption - distribution - metabolism - excretion (ADME) and toxicity (ADMET) of chemical compound, from the early step of drug discovery.
Aims to optimize drug discovery process. BIOVIA Discovery Studio is a comprehensive suite of science applications. It offers a visualization and collaboration framework that includes a comprehensive science portfolio. It provides several tools for simulations, for macromolecule design and analysis, for antibody development, for structure-based design (SBD), for fragment-based design (FBD) or for pharmacophore and ligand-based design.
Supports development of QSAR (Quantitative Structure-Activity Relationship) models. DELPHOS is a computational tool developed to assist pharmacists who work with QSAR/QSPR prediction models. It makes use of a two-phase computational method where the first phase executes a multi-objective optimization, using evolutionary algorithms, and the second phase is a thorough validation of the results obtained in the first step.
Creates 128 molecular descriptors from 3D Molecular Interaction Fields (MIFs) produced by the GRID software, which are particularly relevant to ADME (absorption, distribution, metabolism and excretion) prediction and are also simple to interpret. VolSurf+ comes with a number of models which have been developed using both public and pharmaceutical data, including passive intestinal absorption, blood-brain barrier permeation, solubility, protein binding, volume of distribution, and metabolic stability.