About the Book
Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. Pages: 46. Chapters: Simplified molecular input line entry specification, Combinatorial chemistry, Chemometrics, Quantitative structure-activity relationship, Chemical database, Precision and recall, Dendral, International Chemical Identifier, Molecule mining, Topological index, Smiles arbitrary target specification, Molecule editor, Sensitivity and specificity, Scoring functions for docking, Virtual screening, NMR spectra database, Medicinal chemistry, Numerical smoothing and differentiation, IUCLID, Mobile Molecular DataSheet, Chemical Markup Language, EC number, Chemical library, Chemical similarity, Process analytical chemistry, Chemistry Development Kit, Hosoya index, Lipinski's Rule of Five, ChEMBL, Molecular descriptor, Mathematical chemistry, Molecular graph, Pharmacophore, European Chemicals Bureau, PubChemSR, CSA Trust, MAGMA, OpenBabel, Bioclipse, Matthews correlation coefficient, JOELib, SYBYL Line Notation, Topology, Blue Obelisk, Protein-ligand docking, Chemical space, Applicability Domain, Estrada index, Latent Semantic Structure Indexing, Journal of Chemical Information and Modeling, Polar surface area, Dynamic combinatorial chemistry, JChemPaint, Wiener index, Help Fight Childhood Cancer, Maximum common subgraph isomorphism problem, Wiswesser Line Notation, JME Molecule Editor, Chemogenomics, QSAR & Combinatorial Science, InChI Trust, European chemical Substances Information System, Molecular Query Language, Randi 's molecular connectivity index. Excerpt: Chemometrics is the science of extracting information from chemical systems by data-driven means. It is a highly interfacial discipline, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical en...
