🔥 PyTorch implementation of GNINA scoring function for molecular docking

Computational Chemistry Workflows

DeltaVina scoring function

This repository is the implementation of the paper, "Score-balanced Loss for Multi-aspect Pronunciation Assessment" (Interspeech 2023).

Open source code for DyScore

Scoring functions to compare MS/MS spectra

Generate customized voxel representations of protein-ligand complexes using GPU.

Protein-protein interaction Binding Affinity Prediction

CNN-based protein-ligand scoring function.

Computational tool to explore the scoring fucntion space

Create scoring functions from simulation data.

🧬 Integrates AlphaFold2/3 model confidence with ⚡ pyDock energy scoring to enhance protein–protein complex prediction accuracy. 📦 Includes workflows for generating diverse AF2-Multimer models, 🔍 computing pyDock energies, and 🔗 combining both via z-score normalization to produce robust, prioritized complex structures.

REINDEER: Protein-Ligand Feature Generator Software

Required files for repeating "Investigating the impact of convolutional neural networks through distance-weighted atomic contact features on binding affinity prediction" paper.

End-to-end machine learning framework that bridges data engineering, predictive modeling, and healthcare analytics toward data-driven decision-making.

Within this repository I present scripts that can be helpful during virtual screening in drug design & development.

Straightforwarding Scoring Suite (3S).

This repository contains the code and data associated with my minor project in data scienc

Automatically generate urban-like test cases and evaluate the fuel-inefficiency of any driving behaviour.