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Al-driven design of new chemical transformations
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Classroom Contents
Chemography Concept in Chemical Space Analysis - 2022
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- 1 Intro
- 2 Encoding chemical structures by molecular descrip
- 3 Data visualization: dimensionality reduction proble
- 4 Dimensionality reduction methods
- 5 Generative Topographic Mapping: algorithm
- 6 Probabilistic nature of GTM
- 7 GTM Density landscape
- 8 Density landscapes
- 9 Chemical analysis with density maps
- 10 Encoding a library by a vector using GTM landscape
- 11 Tunable ISIDA fragment descriptors
- 12 ChemSpace Atlas tool
- 13 Universal maps: application to virtual screening
- 14 Comparative analysis of (ultra)large chemical librari
- 15 Commercial vs Biologically relevant data
- 16 GTM class landscape for libraries comparison
- 17 Hierarchical GTM navigation of the chemical space
- 18 Generation and analysis of general-purpose DELS
- 19 Selection of DEL the best covering a reference library (ChEMBL) c
- 20 Linear vs chemographic property distribution
- 21 Autoencoder performing SMILES reconstruction
- 22 AutoEncoder: sampling using a seed vector
- 23 AutoEncoder chemical space: choice of a seed vect
- 24 Al-driven design of new chemical transformations
- 25 Al-driven design of new Suzuki-like reactions
