Volkamer Lab

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

opencadd

A Python library for structural cheminformatics

KinFragLib

Kinase-focused fragment library

ai_in_medicine

kissim

Subpocket-based fingerprint for kinase pocket comparison

maxsmi

maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.

plipify

kissim_app

Kinome-wide structural pocket similarity

klifs_utils

Utility functions to work with KLIFS data

KinaseFocusedFragmentLibrary

Subpocket-based fragmentation and recombination of kinase inhibitors

volkamerlab_org

Hugo website for volkamerlab.org

knowtox_manuscript_SI

DL_in_VS_review

Deep learning in virtual screening, a review

TeachOpenCADD-BindingSiteDetection

TeachOpenCADD talktorial on binding site detection

CPrecalibration_manuscript_SI

Transformers4MPP_review

Supplementary information for creating the figures in the review

cptox21_manuscript_SI

kinodata-3D

Protein kinase-ligand complex generation using template docking

lab_repos_check

Check the CI status of the Volkamer Lab's repositories

ratar

Read-across the targetome

cicag_klifs_workshop

CICAG workshop on KLIFS, OpenCADD-KLIFS, and KiSSim

kinodata-3D-affinity-prediction

DL models to test added value of using generated complex data for affinity prediction

MIMB_cellpainting_tutorial

TODO

toxsmi

Toxicity prediction models

CACHE5_public

Workflow for the CACHE5 submission of the Volkamer Lab

CADDSeminar_2023

DockM8

All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.

kinase_similarity_pipeline_paper

Kinase Similarity Assessment Pipeline For Off-Target Prediction

OpenCADDSuperpositionBenchmark

Benchmarking the OpenCADD superposition methods

volkamerlab.github.io