Research on Drug Identifier Query and Application in the PubChem Database
Chapter 1 Basic Concepts of Drugs and the PubChem Database
Drugs are an important component of modern medicine, encompassing a wide range of definitions. From a pharmacological perspective, drugs refer to substances that can affect physiological functions and metabolic processes in living organisms through chemical or physical actions. These substances include not only compounds used for treating diseases but also preventive medications, diagnostic reagents, and contraceptives. The mechanisms of drug action may involve various pathways such as receptor binding, enzyme inhibition or activation, and ion channel regulation. With advancements in medicinal chemistry, the molecular structures of modern drugs have become increasingly complex, making systematic management of drug information particularly important.
The PubChem database is one of the largest chemical substance information repositories globally, maintained by the National Center for Biotechnology Information (NCBI) in the United States. Established initially in 2004 to provide comprehensive small molecule bioactivity data for researchers, PubChem has grown over nearly two decades to include detailed information on over 100 million compounds with daily access exceeding one million visits. The database primarily consists of three core modules: Compound Library (Compound), Substance Library (Substance), and BioAssay Library (BioAssay). Users can query directly via a web interface or download complete datasets through FTP. The open data policy of PubChem makes it an indispensable tool across fields such as drug development, chemical education, and environmental toxicology research.
Chapter 2 Key Identifier Systems in PubChem
2.1 Computational Descriptor Class Identifiers IUPAC names serve as standard naming conventions for compounds following rules set by the International Union of Pure and Applied Chemistry (IUPAC). This systematic nomenclature accurately reflects molecular structural features; for example,"2-acetoxybenzoic acid" is IUPAC's name for aspirin. InChI (International Chemical Identifier) and InChI Key provide machine-readable representations where InChI Key serves as a 27-character hash value suitable for database indexing and rapid comparison. SMILES (Simplified Molecular Input Line Entry System) describes molecular structures using ASCII strings; aspirin's canonical SMILES representation is "CC(=O)OC1=CC=CC=C1C(=O)O." Molecular formulas represent basic compound identifiers that do not reflect structural characteristics but play an essential role during preliminary screening. The representation follows Hill system rules within PubChem where carbon atoms are listed first followed by hydrogen atoms then other elements alphabetically—for instance penicillin G’s formula is C16H18N2O4S.
2.2 Registration Class Identifier Systems The CAS registry number system was established by Chemical Abstracts Service (CAS), utilizing a three-segment numerical structure unique due to its non-semantic coding method which avoids confusion from naming discrepancies completely—aspirin’s CAS number being 50-78-2 demonstrates this with its checksum calculated based on specific algorithms involving position weights summation modulo ten yielding check digits. EU EC numbers adopt a seven-digit format “XXX-XXX-X” indicating substance categories while UNII(Unique Ingredient Identifier)—managed by FDA—uses ten alphanumeric combinations like ibuprofen’s UNII WK2XYI10QM reflecting significant oncology research values originating from NSC numbering systems tied back into NCI’s drug screening projects.
Chapter 3 In-depth Analysis Of CAS Numbering System
3.1 Historical Development And Organizational Structure Founded back around1907,CAS began merely serving American Chemical Society until evolving into global leader providing comprehensive chemoinformatic services today operating under dual roles balancing academic neutrality alongside revenue generation via subscription models ensuring continued investment towards resource building initiatives catering diverse needs across industries worldwide thus maintaining relevance amid rapidly changing landscapes affecting scientific inquiry at large scale levels both nationally internationally alike! Establishment arose out necessity stemming late1960s when literature exploded causing same compound having dozens names creating retrieval inefficiencies resolved once each material assigned unique identifier resulting launch successful registration scheme now containing more than150million organic/inorganic entities adding approximately500k records annually! n **3 . 2 Technical Details & Applications Value ** nChecksum algorithm design illustrates early computing wisdom exemplified caffeine(CAS58 -08 -02 ) calculation process involves :((8×1+0×2+8×3 +5 ×4)=52 ,52mod10 =₂ ).This simple mechanism ensured accurate input despite limited computational capabilities era past !In industrial applications ,CAS numbers underpin global chemicals management frameworks requiring labeling per regulations including Material Safety Data Sheets(MSDS ),Chemical Registration Evaluation Authorization(REACH ),Globally Harmonized Classification Labeling(GHS )systems all mandating inclusion thereof throughout pharmaceutical lifecycle phases guiding lead candidate selection clinical trial materials oversight reliant heavily upon said framework enabling streamlined operations overall! n ###Chapter Four Practical Resources For Drug Information Retrieval ChemicalBook serves specialized platform offering extensive cas-number querying integrating physical/chemical properties safety datasheets supplier info amongst others featuring distinctive functionalities such structure-based searches property predictions regulatory compliance checks aggregating upwards8000000 datasets supporting bilingual queries enhancing accessibility further bridging gaps knowledge dissemination efforts undertaken collectively fostering innovation collaborations industry academia sectors alike! molbase focuses e-commerce realm boasting30000000 market insights users able track price trends customs import/export statistics production capacities uniquely visualizing relevant compounds’ popularity leveraging ‘molecule cloud’ feature showcasing demand dynamics effectively illustrating competitive landscape comprehensively !!For academics,SciFinder provides authoritative retrieval service highlighting reverse synthesis analysis tools reaction searches patent mapping covering disciplines beyond traditional boundaries encompassing areas like material science pharmacology toxicology etc..!!! ###Chapter Five Comprehensive Strategies Utilizing Identification Systems Rational utilization multiple identifiers significantly boosts search efficiency evidenced anti-malarial chloroquine wherein researchers initiate quick filtering candidates employing formula C18H26ClN3 subsequently honing focus target compound precisely pinpointed utilizing corresponding cas#54–05–7 finally validating structure referencing inconclusive key=WHTVZRBIWZFKQO-UHFFFAOYSA-N respectively!!Within data management contexts surrounding pharmaceutical R&D establishing multi-identification mapping tables recommended associating crucial details including iupac nomenclature unii trade names periodically synchronizing updates reputable databases ensuring accuracy integrity upheld consistently !Modern cheminformatics tools KNIME Pipeline Pilot facilitate combined inquiries streamlining workflows improving productivity metrics substantially across board stakeholders involved therein too!!As AI technologies advance applications surrounding chemical identifiers broaden horizons deep learning models predict properties directly interpreting smiles strings blockchain tech enhances verification authenticity protocols safeguarding against counterfeiting challenges posed ever-evolving marketplace realities faced globally emerging innovative solutions pave way forward promising future prospects indeed...