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Drug molecules often interact with multiple targets and the unintended drug-target interactions can cause side effects. Polypharmacology remains to be one of the major challenges in drug development, and it opens novel avenues to rationally design the next generation of more effective but less toxic therapeutic agents. [2]
The term "biological target" is frequently used in pharmaceutical research to describe the native protein in the body whose activity is modified by a drug resulting in a specific effect, which may be a desirable therapeutic effect or an unwanted adverse effect. In this context, the biological target is often referred to as a drug target.
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.
Version 3.0 also included drug transporter data, drug pathway data, drug pricing, patent and manufacturing data as well as data on >5000 experimental drugs. Version 4.0 was released in 2014. [ 4 ] This version included 1558 FDA-approved small molecule drugs, 155 biotech drugs and 4200 unique drug targets.
When two drugs affect each other, it is a drug–drug interaction (DDI). The risk of a DDI increases with the number of drugs used. [1] A large share of elderly people regularly use five or more medications or supplements, with a significant risk of side-effects from drug–drug interactions. [2] Drug interactions can be of three kinds ...
Topics of pharmacodynamics. Pharmacodynamics (PD) is the study of the biochemical and physiologic effects of drugs (especially pharmaceutical drugs).The effects can include those manifested within animals (including humans), microorganisms, or combinations of organisms (for example, infection).
Thus, protein design algorithms must be able to distinguish between on-target (or positive design) and off-target binding (or negative design). [ 2 ] [ 43 ] One of the most prominent examples of design for specificity is the design of specific bZIP -binding peptides by Amy Keating and coworkers for 19 out of the 20 bZIP families; 8 of these ...
IUPAC defines a pharmacophore to be "an ensemble of steric and electronic features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response". [1] A pharmacophore model explains how structurally diverse ligands can bind to a common receptor site.
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