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Everything about Cheminformatics
Computational chemistry
Cheminformatics refers to the use of physical chemistry theory with computer and information science techniques—so called "in silico" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields. Such in silico techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied. Wikipedia →
🧠Start here: a 6-step reading path
- Read the overview: CheminformaticsA 5-minute orientation
- Skim a recent paper: Fifteen years of ChEMBL and its role in cheminformatics and drug discoveryInfluential work since 2022
- Pick up a classic book: Computational approaches in cheminformatics and bioinformaticsThe most-reprinted book on the subject
- Read the landmark paper: Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling ResearchCited 784 times
- Go sideways: Quantitative structure–activity relationshipA closely related topic
- Go sideways: ChEMBLA closely related topic
đź“– Definitions
Noun Any of many applications of information technology to chemistry
🗂️ The subject at a glance
🏆 Landmark papers (most cited)
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics
A Systematic Cheminformatics Analysis of Functional Groups Occurring in Natural Products
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms
Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis
Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis
🆕 Influential since 2022
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery
Application of Transformers in Cheminformatics
Cheminformatics Identification of Phenolics as Modulators of Penicillin-Binding Protein 2a of Staphylococcus aureus: A Structure–Activity-Relationship-Based Study
Flexible scaffold-based cheminformatics approach for polypharmacological drug design
Molecular representations in bio-cheminformatics
đź“š Books worth reading
Computational approaches in cheminformatics and bioinformaticsRajarshi Guha, Andreas Bender · 2011- 📕Computer ChemistryMario Marsili · 2017
- 📕Chemical Technology and Informatics in Chemistry with ApplicationsAlexander V. Vakhrushev, Omari V. Mukbaniani · 2019
Handbook of chemoinformatics algorithmsJean-Loup Faulon · 2010- 📕ChemoinformaticsHossein G. Gilani, Katia G. Samper · 2012
Expert Systems in Chemistry ResearchMarkus C. Hemmer · 2007
Reviews in Computational ChemistryKenny B. Lipkowitz · 1993- 📕Bioinformatics and drug discoveryRichard S. Larson · 2005
Ranked by number of editions on Open Library, a rough measure of how lasting a book is.
đź”— Related topics
- Quantitative structure–activity relationship Quantitative structure–activity relationship (QSAR) models are regression or classification models used in the chemical and biological sciences and engineering…
- ChEMBL ChEMBL or ChEMBLdb is a manually curated chemical database of bioactive molecules with drug inducing properties. It is maintained by the European Bioinformatics…
- 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…
- Open Babel Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. It serves…
- 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…
- ETOX eTOX is a temporary consortium established in 2010 to share and use toxicology data. It is a pre-competitive collaboration which main goal is to create…
- Molecule editor A molecule editor is a computer program for creating and modifying representations of chemical structures. Molecule editors can manipulate chemical structure…
- Chemical space Chemical space is a concept in cheminformatics referring to the property space spanned by all possible molecules and chemical compounds adhering to a given…