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Graph Kernels: Crossing Information from Different Patterns using Graph Edit ...
International audience -
Graph Kernels Based on Relevant Patterns and Cycle Information for Chemoinfor...
International audience -
Managing, Profiling and Analyzing a Library of 2.6 Million Compounds Gathered...
3.8 million compounds from structural databases of 32 providers were gathered and stored in a single chemical database. Duplicates are removed using the IUPAC... -
Treelet Kernel Incorporating Chiral Information
International audience -
A leap into the chemical space of protein-protein interaction inhibitors.
International audience -
Structure-activity relationships for metabolism and toxicity
Predict in advance which compounds will be toxic in humans or not is a real challenge in the pharmaceutical world. Indeed, the mechanisms responsible for toxicity are... -
QSPR modeling of non-additive binary mixtures : application to the azeotropic...
Generally, QSPR models are limited to individual compounds. In this thesis we have developed a QSPR approach to predict non-additive properties of binary mixtures,... -
Chiral Kernel : Taking into account stereoisomerism
National audience -
Incorporating stereo information within the graph kernel framework
Molecules being often described using a graph representation, graph kernels provide an interesting framework which allows to combine machine learning and graph theory... -
Graph kernels based on tree patterns for molecules
Motivated by chemical applications, we revisit and extend a family of positive definite kernels for graphs based on the detection of common subtrees, initially... -
Predicting the thermal stability of nitroaromatic compounds using chemoinform...
International audience -
Structural analysis of protein/ligand complexes and its applications in chemo...
Understanding the interactions between a drug and its target protein is crucial in order to guide drug discovery. Indeed, this process involves many parameters that...
