As I was originally waiting for an actual copy inbox, which I still have not received, I had not blogged about it, but earlier this year\nthe book “Handbook of Chemoinformatics Algorithms” by Jean-Loup Faulon and Andreas Bender got released for\nwhich I wrote a chapter on 3D molecular representation. Just wanted you to know.
\n\nThe full list of chapters is: Representing 2D Chemical Structures with Molecular Graphs, Algorithms to Store and Retrieve 2D Chemical\nStructures, 3D Molecular Representations, Molecular Descriptors, Ligand- and Structure-Based Virtual Screening, Predictive Quantitative\nStructure–Activity Relationships Modeling: Data Preparation and the General Modeling Workflow, Predictive Quantitative Structure–Activity\nRelationships Modeling: Development and Validation of QSAR Models, Structure Enumeration and Sampling, Computer-Aided Molecular Design:\nInverse Design, Computer-Aided Molecular Design: De Novo Design, Reaction Network Generation, Open Source Chemoinformatics Software and\nDatabase Technologies, Sequence Alignment Algorithms: Applications to Glycans, Trees, and Tree-Like Structures, Machine Learning-Based\nBioinformatics Algorithms: Application to Chemicals, Using Systems Biology Techniques to Determine Metabolic Fluxes and Metabolite Pool\nSizes.
\n\nThis makes it a quite interesting read, I think. Let’s hope the publisher gets me my copy soon.
", "summary": "As I was originally waiting for an actual copy inbox, which I still have not received, I had not blogged about it, but earlier this year the book “Handbook of Chemoinformatics Algorithms” by Jean-Loup Faulon and Andreas Bender got released for which I wrote a chapter on 3D molecular representation. Just wanted you to know.", "date_published": "2010-09-05T00:00:00+00:00", "date_modified": "2010-09-05T00:00:00+00:00", "tags": ["cheminf"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }