Teórica 1

Introducción a la Quimioinformática

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Russo E. Chemistry plans a structural overhaul. Nature. 2002 419(6903):4-7. doi: 10.1038/nj6903-04a. PMID: 12226620.
Nicholls A, McGaughey GB, Sheridan RP, Good AC, Warren G, Mathieu M, Muchmore SW, Brown SP, Grant JA, Haigh JA, Nevins N, Jain AN, Kelley B. Molecular shape and medicinal chemistry: a perspective. J Med Chem. 2010 53(10):3862-86. doi: 10.1021/jm900818s. PMID: 20158188; PMCID: PMC2874267.
Foye's Principles of Medicinal Chemistry (2008). T Lemke, DA Williams. ISBN: 9780781768795. Lippincott Williams & Wilkins; 6th edition
Handbook of Chemoinformatics: From Data to Knowledge. Editor(s):Prof. Dr. Johann Gasteiger (2003). Print ISBN:9783527306800. Online ISBN:9783527618279. DOI:10.1002/9783527618279. WILEY‐VCH Verlag GmbH
Introduction to Bioinformatics (2019), 4th Edition. Oxford University Press. Arthur M Lesk (hay dos copias en el lab).

Schneider N, Sayle RA, Landrum GA. Get Your Atoms in Order--An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm. J Chem Inf Model. 2015 55(10):2111-20. doi: 10.1021/acs.jcim.5b00543. PMID: 26441310.
Krotko DG. Atomic ring invariant and Modified CANON extended connectivity algorithm for symmetry perception in molecular graphs and rigorous canonicalization of SMILES. J Cheminform. 2020 12(1):48. doi: 10.1186/s13321-020-00453-4. PMID: 33431026; PMCID: PMC7439248.
Morgan, H.L. (1965) The Generation of a Unique Machine Description for Chemical Structures – A Technique Developed at Chemical Abstracts Service. J. Chem. Doc. 1965, 5, 107-113.

PubChem Training Course.
Hähnke VD, Kim S, Bolton EE. PubChem chemical structure standardization. J Cheminform. 2018 10(1):36. doi: 10.1186/s13321-018-0293-8. PMID: 30097821; PMCID: PMC6086778.

Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J Cheminform. 2015 7:23. doi: 10.1186/s13321-015-0068-4. PMID: 26136848; PMCID: PMC4486400.
Daylight: SMILES - A Simplified Chemical Language.
Daylight: SMARTS - SMARTS - A Language for Describing Molecular Patterns.

Reymond JL. Chemical space as a unifying theme for chemistry. J Cheminform. 2025 Jan 16;17(1):6. doi: 10.1186/s13321-025-00954-0. PMID: 39825400; PMCID: PMC11740331.
Reymond JL. The chemical space project. Acc Chem Res. 2015 Mar 48(3):722-30. doi: 10.1021/ar500432k. PMID: 25687211.
Mullard A. The drug-maker's guide to the galaxy. Nature. 2017 549(7673):445-447. doi: 10.1038/549445a. PMID: 28959982.
Gorse, A.-D. (2006). Diversity in Medicinal Chemistry Space. Current Topics in Medicinal Chemistry, 6(1), 3–18. doi:10.2174/156802606775193310
Hoffmann T, Gastreich M. The next level in chemical space navigation: going far beyond enumerable compound libraries. Drug Discov Today. 2019 May;24(5):1148-1156. doi: 10.1016/j.drudis.2019.02.013. PMID: 30851414.

Adjacency Matrix.
EMBL-EBI Course on Network analysis of protein interaction data. Section: Graph theory: adjacency matrices.