lit-pcba

Here are 3 public repositories matching this topic...

Qasim-Hussain-Code / vina_litpcba_virtual_screening_pipeline

A measured benchmark of structure-based virtual screening on 15 LIT-PCBA targets, reporting enrichment against random, physicochemical and fingerprint baselines, with the same targets rerun under DUD-E to separate method performance from benchmark artifact.

Updated Sep 29, 2026
Python

koji11235 / AQDnet

Star

Deep neural network for protein-ligand docking and scoring with feature extraction, prediction, and benchmark results.

bioinformatics deep-learning tensorflow computational-chemistry drug-discovery virtual-screening protein-ligand-binding-affinity molecular-docking casf-2016 lit-pcba

Updated Apr 3, 2026
Python

AegisMindApp / screening-decomposition

Star

Pre-registration, analysis code and raw outputs for "What actually moves virtual screening performance": two measured AUROC resolution limits and six pre-registered single-factor docking interventions.

benchmarking reproducibility virtual-screening molecular-docking autodock-vina pre-registration boltz-2 lit-pcba

Updated Sep 25, 2026
Python

Add this topic to your repo

To associate your repository with the lit-pcba topic, visit your repo's landing page and select "manage topics."

Learn more