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Computational Resources for Drug Discovery ( CRDD) is an important module of the in silico module of Open Source for Drug Discovery (OSDD). [1] The CRDD web portal provides computer resources related to drug discovery, predicting inhibitors, and predicting the ADME-Tox properties of molecules on a single platform.
The phrase "drug design" is similar to ligand design (i.e., design of a molecule that will bind tightly to its target). [6] Although design techniques for prediction of binding affinity are reasonably successful, there are many other properties, such as bioavailability, metabolic half-life, and side effects, that first must be optimized before a ligand can become a safe and effictive drug.
ADME is the four-letter abbreviation (acronym) for absorption, distribution, metabolism, and excretion, and is mainly used in fields such as pharmacokinetics and pharmacology. The four letter stands for descriptors quantifying how a given drug interacts within body over time. The term ADME was first introduced in the 1960s, and has become a ...
Simulations Plus, Inc., is a premier developer of groundbreaking drug discovery and development simulation and modeling software, which is licensed to and used in the conduct of drug research by ...
Discovery Studio is a suite of software for simulating small molecule and macromolecule systems. It is developed and distributed by Dassault Systemes BIOVIA [1] (formerly Accelrys). The product suite has a strong academic collaboration programme, [2] supporting scientific research and makes use of a number of software algorithms developed ...
Computational chemistry. A dichromium metal complex with electrostatic field surrounding it. Modelled using WebMO. [1] Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the ...
Simcyp Limited is a research-based company which provides modelling and simulation software to the pharmaceutical industry for use during drug development. Simcyp is based in Sheffield, UK. Simcyp’s Simulators allow in silico prediction of drug absorption, distribution, metabolism excretion (ADME) and potential drug-drug interactions.
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.