volkamerlab/volkamerlab_org

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Created about 5 years ago
Updated about 1 year ago

volkamerlab/volkamerlab_org

volkamerlab

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Hugo website for volkamerlab.org

teachopencadd

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

Jupyter Notebook

opencadd

A Python library for structural cheminformatics

KinFragLib

Kinase-focused fragment library

Jupyter Notebook

ai_in_medicine

Jupyter Notebook

maxsmi

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

Jupyter Notebook

kissim

Subpocket-based fingerprint for kinase pocket comparison

plipify

Jupyter Notebook

kissim_app

Kinome-wide structural pocket similarity

Jupyter Notebook

KinaseFocusedFragmentLibrary

Subpocket-based fragmentation and recombination of kinase inhibitors

klifs_utils

Utility functions to work with KLIFS data

knowtox_manuscript_SI

Jupyter Notebook

covid19-SBapproach

Attempts to find hits against covid19

Jupyter Notebook

TeachOpenCADD-BindingSiteDetection

TeachOpenCADD talktorial on binding site detection

Jupyter Notebook

DL_in_VS_review

Deep learning in virtual screening, a review

Jupyter Notebook

pkidb_klifs

Download PKIDB data and extract PKIs from KLIFS

Jupyter Notebook

CPrecalibration_manuscript_SI

Jupyter Notebook

kinodata-3D

Protein kinase-ligand complex generation using template docking

Jupyter Notebook

DocKin

Docking into kinases.

kinodata-3D-affinity-prediction

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

ratar

Read-across the targetome

cptox21_manuscript_SI

Jupyter Notebook

lab_repos_check

Check the CI status of the Volkamer Lab's repositories

cicag_klifs_workshop

CICAG workshop on KLIFS, OpenCADD-KLIFS, and KiSSim

Jupyter Notebook