Everything about Chemical database

🧭 Start here: a 6-step reading path

1. Read the overview: Chemical databaseA 5-minute orientation
2. Skim a recent paper: Digitization and validation of a chemical synthesis literature database in the ChemPUInfluential work since 2022
3. Pick up a classic book: Environmental cleanupThe most-reprinted book on the subject
4. Read the landmark paper: The United Kingdom Chemical Database ServiceCited 762 times
5. Go sideways: Molecule miningA closely related topic
6. Go sideways: Chemical similarityA closely related topic

🏆 Landmark papers (most cited)

• The United Kingdom Chemical Database Service

  David A. Fletcher, Robert F. McMeeking, Donald Parkin · 1996 · Journal of Chemical Information and Computer Sciences · 762 citations

• Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database

  Jean-Louis Reymond, Mahendra Awale · 2012 · ACS Chemical Neuroscience · 307 citations

• Chemical Function Queries for 3D Database Search

  Jonathan Greene, Scott Kahn, Hamid Savoj · 1994 · Journal of Chemical Information and Computer Sciences · 182 citations

• RMG Database for Chemical Property Prediction

  Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana · 2022 · Journal of Chemical Information and Modeling · 165 citations

• GLIDA: GPCR ligand database for chemical genomics drug discovery database and tools update

  Y. Okuno, A. Tamon, H. Yabuuchi · 2007 · Nucleic Acids Research · 108 citations

• LIGAND: chemical database for enzyme reactions.

  S Goto, T Nishioka, M Kanehisa · 1998 · Bioinformatics · 91 citations

• Enhancing the diversity of a corporate database using chemical database clustering and analysis

  Norah E. Shemetulskis, James B. Dunbar, Bonnie W. Dunbar · 1995 · Journal of Computer-Aided Molecular Design · 89 citations

• ChemProt: a disease chemical biology database

  O. Taboureau, S. K. Nielsen, K. Audouze · 2010 · Nucleic Acids Research · 85 citations

🆕 Influential since 2022

• Digitization and validation of a chemical synthesis literature database in the ChemPU

  Simon Rohrbach, Mindaugas Šiaučiulis, Greig Chisholm · 2022 · Science · 90 citations

• A Quantum-Chemical Bonding Database for Solid-State Materials

  Aakash Ashok Naik, Christina Ertural, Nidal Dhamrait · 2023 · Scientific Data · 37 citations

• A database-guided integrated strategy for comprehensive chemical profiling of traditional Chinese medicine

  Ya-Liu Fan, Run-Zhou Liu, Qin Tan · 2022 · Journal of Chromatography A · 30 citations

• TM-MC 2.0: an enhanced chemical database of medicinal materials in Northeast Asian traditional medicine

  Sang-Kyun Kim, Myung-Ku Lee, Ho Jang · 2024 · BMC Complementary Medicine and Therapies · 29 citations

• Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

  Alejandro Gómez-García, Daniel A. Acuña Jiménez, William J. Zamora · 2023 · Pharmaceuticals · 21 citations

📚 Books worth reading

• 📕Environmental cleanupUnited States. General Accounting Office · 1992
• 📕Population-based surveillance and etiological research of adverse reproductive outcomes and toxic wastesFrank James Bové · 1992
• Chemical Information SystemsDavid Bawden · 1990
• 📕ChemOfficeCambridgeSoft Corporation · 2001
• 📕MIX, a computer program to evaluate interaction between chemicalsJacqueline L. Robertson · 1989
• Approaches in Integrative BioinformaticsMing Chen, Ralf Hofestädt · 2014
• 📕Searching for angular patterns in files of three-dimensional chemical structuresAndrew R. Poirrette · 1991
• 📕IUPAC compendium of chemical terminologyAlan D. McNaught · 2000

Ranked by number of editions on Open Library, a rough measure of how lasting a book is.

🔗 Related topics

• Molecule mining Molecule mining is the process of data mining, or extracting and discovering patterns, as applied to molecules. Since molecules may be represented by molecular…
• Chemical similarity Chemical similarity (or molecular similarity) refers to the similarity of chemical elements, molecules or chemical compounds with respect to either structural…
• Substructure search Substructure search (SSS) is a method to retrieve from a database only those chemicals matching a pattern of atoms and bonds which a user specifies. It…
• Matched molecular pair analysis Matched molecular pair analysis (MMPA) is a method in cheminformatics that compares the properties of two molecules that differ only by a single chemical…
• SMILES arbitrary target specification SMILES arbitrary target specification (SMARTS) is a language for specifying substructural patterns in molecules. The SMARTS line notation is expressive…
• ISIS/Draw ISIS/Draw was a chemical structure drawing program developed by MDL Information Systems. It introduced a number of file formats for the storage of chemical…
• Quantitative structure–activity relationship Quantitative structure–activity relationship (QSAR) models are regression or classification models used in the chemical and biological sciences and engineering…
• ChemSpider ChemSpider is a freely accessible online database of chemicals owned by the Royal Society of Chemistry. It contains information on more than 100 million…