Talktorials by collection ========================= Our *talktorials* (portmanteau for *talk* and *tutorial*) address many topics central to computer-aided drug design. We have prepared some *collections* which group our :doc:`extensive list of talktorials ` into cohesive lessons that deal with one of those topics, including cheminformatic, online queries and structural biology. Enjoy! Edition 2019 - JCIM ------------------- Talktorials as presented in the original `JCIM 2019 article `_: .. nbgallery:: :name: edition2019 talktorials/T001_query_chembl.nblink talktorials/T002_compound_adme.nblink talktorials/T003_compound_unwanted_substructures.nblink talktorials/T004_compound_similarity.nblink talktorials/T005_compound_clustering.nblink talktorials/T006_compound_maximum_common_substructures.nblink talktorials/T007_compound_activity_machine_learning.nblink talktorials/T008_query_pdb.nblink talktorials/T009_compound_ensemble_pharmacophores.nblink talktorials/T010_binding_site_comparison.nblink Edition 2021 ------------ Talktorials of the second major release as presented in the `ChemRxiv preprint `_: .. nbgallery:: :name: edition2021 talktorials/T011_query_online_api_webservices.nblink talktorials/T012_query_klifs.nblink talktorials/T013_query_pubchem.nblink talktorials/T014_binding_site_detection.nblink talktorials/T015_protein_ligand_docking.nblink talktorials/T016_protein_ligand_interactions.nblink talktorials/T017_advanced_nglview_usage.nblink talktorials/T018_automated_cadd_pipeline.nblink talktorials/T019_md_simulation.nblink talktorials/T020_md_analysis.nblink talktorials/T021_one_hot_encoding.nblink talktorials/T022_ligand_based_screening_neural_network.nblink Ligand-based cheminformatics ---------------------------- The basis for computer-aided drug discovery .. nbgallery:: :name: ligandbased talktorials/T001_query_chembl.nblink talktorials/T002_compound_adme.nblink talktorials/T003_compound_unwanted_substructures.nblink talktorials/T004_compound_similarity.nblink talktorials/T005_compound_clustering.nblink talktorials/T006_compound_maximum_common_substructures.nblink talktorials/T007_compound_activity_machine_learning.nblink talktorials/T012_query_klifs.nblink talktorials/T013_query_pubchem.nblink talktorials/T021_one_hot_encoding.nblink talktorials/T022_ligand_based_screening_neural_network.nblink Structural biology ------------------ 3D models, structural similarity, protein-ligand interaction analysis and other methods .. nbgallery:: :name: structuralmodeling talktorials/T008_query_pdb.nblink talktorials/T009_compound_ensemble_pharmacophores.nblink talktorials/T010_binding_site_comparison.nblink talktorials/T012_query_klifs.nblink talktorials/T014_binding_site_detection.nblink talktorials/T015_protein_ligand_docking.nblink talktorials/T016_protein_ligand_interactions.nblink talktorials/T017_advanced_nglview_usage.nblink talktorials/T018_automated_cadd_pipeline.nblink talktorials/T019_md_simulation.nblink talktorials/T020_md_analysis.nblink Online APIs/servers ------------------- Online API/servers for structural bioinformatics and cheminformatics .. nbgallery:: :name: onlineapi talktorials/T001_query_chembl.nblink talktorials/T008_query_pdb.nblink talktorials/T011_query_online_api_webservices.nblink talktorials/T012_query_klifs.nblink talktorials/T013_query_pubchem.nblink Kinase similarity ------------------- Kinase similarity comparison using various methods .. nbgallery:: :name: kinasesimilarity talktorials/T023_what_is_a_kinase.nblink talktorials/T024_kinase_similarity_sequence.nblink talktorials/T025_kinase_similarity_kissim.nblink talktorials/T026_kinase_similarity_ifp.nblink talktorials/T027_kinase_similarity_ligand_profile.nblink talktorials/T028_kinase_similarity_compare_perspectives.nblink