Drug Design (also known as Drug Designs, Pharmaceutical Design): The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and
NIH MeSH · D015195Analytical, Diagnostic and Therapeutic Techniques and Equipment
Drug Design
Also known asDrug Designs · Pharmaceutical Design · Design, Pharmaceutical · Pharmaceutical Designs · Drug Modeling · Drug Modelings · Computer-Aided Drug Design · Computer Aided Drug Design · Computer-Aided Drug Designs · Drug Design, Computer-Aided · Computerized Drug Design · Computerized Drug Designs
Definition
The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include PHARMACOKINETICS, dosage analysis, or drug administration analysis.
MeSH classification
E05.290.563.250
Need clinical context, treatments, or patient-language explanation?
The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include PHARMACOKINETICS, dosage analysis, or drug administration analysis. This definition is taken from the National Library of Medicine's MeSH (Medical Subject Headings) 2026 release, which is the standard vocabulary used to index PubMed and most medical literature.
Is Drug Design known by any other names?
Yes. Drug Design is also referred to as Drug Designs, Pharmaceutical Design, Design, Pharmaceutical, Pharmaceutical Designs in different clinical, research and patient-facing contexts. The MeSH descriptor groups all of these synonyms under a single canonical concept so research and records stay consistent.
Where does Drug Design sit in the medical classification?
Drug Design falls under the broader medical category "Analytical, Diagnostic and Therapeutic Techniques and Equipment" in the MeSH hierarchy (tree numbers: E05.290.563.250). Browsing the related concepts on this page takes you to neighbouring topics in the same branch of medicine.
Where can I get a plain-language explanation of Drug Design?
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