volkamerlab/KinaseFocusedFragmentLibrary

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7
Rank 2,294,772 (Top 46 %)
Language
Python
License
MIT License
Created over 5 years ago
Updated 7 months ago

volkamerlab/KinaseFocusedFragmentLibrary

volkamerlab

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Subpocket-based fragmentation and recombination of kinase inhibitors

teachopencadd

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

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opencadd

A Python library for structural cheminformatics

KinFragLib

Kinase-focused fragment library

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ai_in_medicine

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maxsmi

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

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kissim

Subpocket-based fingerprint for kinase pocket comparison

plipify

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kissim_app

Kinome-wide structural pocket similarity

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klifs_utils

Utility functions to work with KLIFS data

volkamerlab_org

Hugo website for volkamerlab.org

knowtox_manuscript_SI

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covid19-SBapproach

Attempts to find hits against covid19

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TeachOpenCADD-BindingSiteDetection

TeachOpenCADD talktorial on binding site detection

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DL_in_VS_review

Deep learning in virtual screening, a review

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pkidb_klifs

Download PKIDB data and extract PKIs from KLIFS

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CPrecalibration_manuscript_SI

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kinodata-3D

Protein kinase-ligand complex generation using template docking

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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

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