QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors A. A. Toropov, A. P. Toropova & E. Benfenati Journal of Mathematical Chemistry volume 46, pages 1060–1073 (2009 Abstract Comparison of the quantitative structure property relationships (QSPR) based on optimal descriptors calculated with the International Chemical […]
InChI Tag: Cheminformatics
56 posts
MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy Molecular Informatics, Volume32, Issue8, August 2013, Pages 681-684 Marco Fanton, Matteo Floris, Andrea Cristiani, Stefania Olla, Ricardo Medda, Davide Sabbadin, Alessandro Bulfone, Stefano Moro MMsDusty is an alternative web-oriented InChI-based normalization tool developed with the specific aim to efficiently analyze and remove chemical redundancy, […]
On InChI and evaluating the quality of cross-reference links Jakub Galgonek & Ji?í Vondrášek Journal of Cheminformatics volume 6, Article number: 15 (2014) Background: There are many databases of small molecules focused on different aspects of research and its applications. Some tasks may require integration of information from various databases. […]
Webinar: Solving the issues in standardisation of stereochemical representations from Chemistry World on Vimeo. Sponsored by Bio-Rad Laboratories Abstract: Learn about technology that solves the issue of interpreting 3D stereochemical information implied in 2D structure representations.
A Brief Introduction to SMILES and InChI Project for Cheminformatics Fall 2012. Part 2/2. Presentation on encodings, SMILES and InChI by Scott Wiedemann
Abstract The HIV structural database (HIVSDB) is a comprehensive collection of the structures of HIV protease, both of unliganded enzyme and of its inhibitor complexes. It contains abstracts and crystallographic data such as inhibitor and protein coordinates for 248 data sets, of which only 141 are from the Protein Data […]
Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents Journal of Mathematical Chemistry volume 46, pages1232–1251 (2009) Abstract: Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C 60 in organic solvents . Attempts to calculate the model for three splits into […]
InChI Layers Explorer There are two versions of this Excel spreadsheet that will break an InChI into its layers to facilitate its conceptualisation and its teaching. It considers the six layers currently detailed in the InChI TechnicalFAQ, https://www.inchi-trust.org/wp/technical-faq-2/#4.3. The spreadsheet also facilitates looking up an InChI by entering the molecule name […]
This RDKit InChI Calculation with Jupyter Notebook tutorial is useful to teach the basics of how to interact with InChI using a cheminformatics toolkit in a Jupyter Notebook. The notebook has the following learning objectives: Setup RDKit with a Jupyter Notebook Construct a molecule (RDKit molecular object) from a SMILES […]
QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors Toropov, A. A., Toropova, A. P., & Benfenati, E. (2010 Molecular diversity, 14(1), 183-192. This paper present a use of InChI-based molecular descriptors to predict toxicity. Its abstract follows. “Quantitative structure“activity relationships (QSAR) […]
InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance European Journal of Medicinal Chemistry Volume 45, Issue 4, April 2010, Pages 1387-1394 Abstract: The International Chemical Identifier (InChI) has been used to construct InChI-based optimal descriptors to model the binding affinity for fullerene[C60]-based inhibitors of human […]
Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska & Jerzy Leszczynski Journal of Mathematical Chemistry volume 47, pages355–369 (2010) Optimal descriptors calculated with international chemical identifier have been used to construct […]
Representation of chemical structures\ Wendy A. Warr, Wires Computational Molecular Science, Volume1, Issue4, July/August 2011, Pages 557-579 First published: 30 March 2011 https://doi.org/10.1002/wcms.36 Abstract: At the root of applications for substructure and similarity searching, reaction retrieval, synthesis planning, drug discovery, and physicochemical property prediction is the need for a machineâ€readable […]
Spjuth et al. Journal of Cheminformatics 2013, 5:14 Abstract Background: The InChI algorithms are written in C++ and not available as Java library. Integration into software written in Java therefore requires a bridge between C and Java libraries, provided by the Java Native Interface (JNI) technology. Results: We here describe […]
This is a collection of Matlab scripts for working with InChIKeys:Â IKextract, IKfreqFH, IKstring, and IKmusic IKextract, InChIKey Extract, can extract InChIKeys from chemical Structure data files (SDFs). This script was successfully used to extract over 90 million InChIKeys (unique chemical identifiers) from over 5000 PubChem SD files. Users can also […]
This submission shows you how to create a smart spreadsheet with Google Sheets that links an IUPAC name to a chemical’s PubChem landing page. You may click here to get a copy of this sheet. This particular sheet uses the Centre for Molecular Informatics OPSIN (Open Parser for Systematic IUPAC […]