Chemoinformatics And Bioinformatics Cdric Notredame Molecular Biology Bioinformatics
Chemoinformatics And Bioinformatics Cédric Notredame Molecular Biology Bioinformatics Chemoinformatics Cédric Notredame (27/10/2020) Chemistry
Bioinformatics and Chemoinformatics Scale Bioinformatics Chemoinformatics Sequences -----(Structures)------Ligands/Lead Genes Genomes Cédric Notredame (27/10/2020) Proteins Drugs
Bioinformatics and Chemoinformatics Describing the DATA Bioinformatics Chemoinformatics Sequences ------(Structures)------Ligands Chain Atom Each Atom AGCTGTCGAGGGATAGGACA TATACATAAATTAATATAAT Strings 3 D-Structure SMILES, Sybyl, Matrices… Structure Descriptors Cédric Notredame (27/10/2020)
Bioinformatics and Chemoinformatics Storing the DATA Bioinformatics Chemoinformatics Sequences -------(Structures)--------Ligands Chain Atom AGCTGTCGAGGGATAGGACA TATACATAAATTAATATAAT Strings Sequence Gen. Bank: Genomes Genpep/NR: proteins Swiss. Prot Cédric Notredame (27/10/2020) 3 D-Structure Coordinates PDB Each Atom SMILES, Sybyl, Matrices, descriptors Chemical Structure CAPLUS REGISTRY …
Related Techniques Databases Bioinformatics: NCBI/EBI Finding the right Database is NOT an issue as most data are public. Cédric Notredame (27/10/2020) Chemoinformatics CAS/Beilstein/MDL
Bioinformatics and Chemoinformatics Comparing the DATA Bioinformatics Chemoinformatics Sequences ------(Structures)------Ligands Similarity Fold Descriptor Evolutionary model 3 D-Model Descriptor Similarity Dynamic Programming Structure/Structure Comparison Backtracking Algorithm BLAST Cédric Notredame (27/10/2020) LSQman DALI SAP CACTUS (Cactus. nci. nih. gov)
Related Techniques Searching Databases Bioinformatics: Dynamic Programming Cédric Notredame (27/10/2020) Chemoinformatics Backtracking
Bioinformatics and Chemoinformatics Building Models Bioinformatics Chemoinformatics Sequences ------(Structures)------Ligands MSA Multiple Sequence Alignments Clustal. W, TCoffee Cédric Notredame (27/10/2020) Fold 3 D-Model Classifications DALI SCOP CAT Descriptor Computation
Related Techniques Profiles Bioinformatics: Cédric Notredame (27/10/2020) Chemoinformatics
Bioinformatics and Chemoinformatics Predicting Properties Bioinformatics Chemoinformatics Sequences ------(Structures)------Ligands Function Multiple Comparisons Profiles Pfam Function Structure Phylogeny Cédric Notredame (27/10/2020) Binding Docking/Mecanisms Molecular Dynamic Docking Predictions Descriptor QSAR Relate descriptors to Activity/Toxicity
Related Techniques Profiles and Descriptors Bioinformatics: Chemoinformatics Pharmacophore Database Search With a Profile Cédric Notredame (27/10/2020) Database Search With a Profile
Bioinformatics/ Chemoinformatics Each One in its Niche Cédric Notredame (27/10/2020)
Bioinformatics and Chemoinformatics The Questions Bioinformatics: Target Chemoinformatics Lead Compound Database Target Site Cédric Notredame (27/10/2020)
Bioinformatics and Chemoinformatics The Questions Evolutionary Trace Cédric Notredame (27/10/2020) Chemical Modelling
Bioinformatics and Chemoinformatics The Questions Bioinformatics: Function Comparative Genomics Chemoinformatics QSAR Quantitative Structure-Activity Relationship Function Activity/Toxicity Cédric Notredame (27/10/2020)
Bioinformatics and Chemoinformatics The Questions Bioinformatics: Target Comparative Genomics Molecular Dynamic Chemoinformatics Lead 2 D/3 D QSAR Molecular Dynamic Docking In Silico Screening Cédric Notredame (27/10/2020)
Bioinformatics and Chemoinformatics The Algorithms Bioinformatics: Target Chemoinformatics Lead Graph Theory Neural Networks Genetic Algorithms Dynamic Programming Hidden Markov Models Cédric Notredame (27/10/2020) Backtrace
Bioinformatics/ Chemoinformatics Where Do They Meet Cédric Notredame (27/10/2020)
Homology based SAR predictions Cédric Notredame (27/10/2020)
Homology based SAR predictions • SAR Matrices contain affinity Data Cédric Notredame (27/10/2020)
Homology based SAR predictions • Targets can be clustered from the SAR Data Cédric Notredame (27/10/2020)
Homology based SAR predictions • Targets can be clustered using similarity Cédric Notredame (27/10/2020)
Homology based SAR predictions • Sequence Clustering Can be done using Key positions Cédric Notredame (27/10/2020)
Homology based SAR predictions • Sequence Clustering Can be done using Key positions Cédric Notredame (27/10/2020)
Homology based SAR predictions • Does it Work ? ? ? – Clustering Based on Active Site Residues Cédric Notredame (27/10/2020)
Homology based SAR predictions –Pairs of Comparable Kinases Cédric Notredame (27/10/2020)
Bioinformatics/ Chemoinformatics Main Differences ? Cédric Notredame (27/10/2020)
Bioinformatics and Chemoinformatics Bioinformatics: Chemoinformatics Macro-molecules Small Molecules Evolutionary Signal Chemical Modelling Cédric Notredame (27/10/2020)
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