Pinned Repositories
ai_in_chemistry_workshop
ai_in_chemistry_workshop
ai_in_medicine
KinFragLib
Kinase-focused fragment library
kissim
Subpocket-based fingerprint for kinase pocket comparison
kissim_app
Kinome-wide structural pocket similarity
klifs_utils
Utility functions to work with KLIFS data
maxsmi
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
opencadd
A Python library for structural cheminformatics
plipify
teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Volkamer Lab's Repositories
volkamerlab/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
volkamerlab/opencadd
A Python library for structural cheminformatics
volkamerlab/ai_in_chemistry_workshop
ai_in_chemistry_workshop
volkamerlab/KinFragLib
Kinase-focused fragment library
volkamerlab/ai_in_medicine
volkamerlab/kissim
Subpocket-based fingerprint for kinase pocket comparison
volkamerlab/maxsmi
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
volkamerlab/plipify
volkamerlab/kissim_app
Kinome-wide structural pocket similarity
volkamerlab/KinaseFocusedFragmentLibrary
Subpocket-based fragmentation and recombination of kinase inhibitors
volkamerlab/kinodata-3D-affinity-prediction
DL models to test added value of using generated complex data for affinity prediction
volkamerlab/volkamerlab_org
Hugo website for volkamerlab.org
volkamerlab/DL_in_VS_review
Deep learning in virtual screening, a review
volkamerlab/kinodata-3D
Protein kinase-ligand complex generation using template docking
volkamerlab/MolDockLab
MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow for a target of interest.
volkamerlab/TeachOpenCADD-BindingSiteDetection
TeachOpenCADD talktorial on binding site detection
volkamerlab/Transformers4MPP_review
Supplementary information for creating the figures in the review
volkamerlab/CPrecalibration_manuscript_SI
volkamerlab/MIMB_cellpainting_tutorial
TODO
volkamerlab/ratar
Read-across the targetome
volkamerlab/KinFragLib_PocketEnum
KinFragLib_PocketEnum
volkamerlab/lab_repos_check
Check the CI status of the Volkamer Lab's repositories
volkamerlab/cicag_klifs_workshop
CICAG workshop on KLIFS, OpenCADD-KLIFS, and KiSSim
volkamerlab/toxsmi
Toxicity prediction models
volkamerlab/OpenCADDSuperpositionBenchmark
Benchmarking the OpenCADD superposition methods
volkamerlab/CACHE5_public
Workflow for the CACHE5 submission of the Volkamer Lab
volkamerlab/CADDSeminar_2023
volkamerlab/CADDSeminar_2024
CADD Seminar - Winter semester 2024/25
volkamerlab/DockM8
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
volkamerlab/kinase_similarity_pipeline_paper
Kinase Similarity Assessment Pipeline For Off-Target Prediction