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Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in one package. MOE scientific applications are used by biologists, medicinal chemists and computational chemists in pharmaceutical, biotechnology and academic research.
fold.it download page Archived 2011-04-04 at the Wayback Machine: FoldX: I Yes Yes No No No No No No Energy calculations, protein design Proprietary, commercial or gratis CRG: GROMACS: No No Yes Yes No [2] Yes I Yes [3] Yes High performance MD Free open source GNU GPL: gromacs.org: GROMOS: No No Yes Yes Yes Yes Yes Yes Yes Intended for biomolecules
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
Players are put in the role of a drug dealer with ties to a fictional cartel, and must create and sell drugs while avoiding the local police and Drug Enforcement Administration (DEA). [1] These drugs are created through an in-game "mixing table", which allows the player to create drugs out of existing substances (e.g. amphetamine, baking soda ...
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.
Absolute bioavailability refers to the bioavailability of a drug when administered via an extravascular dosage form (i.e. oral tablet, suppository, subcutaneous, etc.) compared with the bioavailability of the same drug administered intravenously (IV). This is done by comparing the AUC of the non-intravenous dosage form with the AUC for the drug ...
In pharmacokinetics, the drug accumulation ratio (R ac) is the ratio of accumulation of a drug under steady state conditions (i.e., after repeated administration) as compared to a single dose. The higher the value, the more the drug accumulates in the body. An R ac of 1 means no accumulation.