Python API for PaDEL-Descriptor molecular descriptor and fingerprint calculation
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
a *biosynformatic* fingerprint to explore natural product distance and diversity
Project of drug interactions https://arxiv.org/pdf/2209.09941.pdf https://arxiv.org/pdf/2302.08680.pdf, NeurIPS 2022 (AI for Science)
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
A Python wrapper for alvaDesc software
⚗️ Tidy Chemical Data
A parametric approach for molecular encodings using multilevel atomic neighborhoods applied to peptide classification
Script to generate, search, draw Klekota-Roth fingerprints
Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.
Python wrapper for PaDEL-Descriptor, enabling fast calculation of molecular descriptors and fingerprints from RDKit molecules, with results as pandas DataFrames.
NOCTURNAL: Exploring the dark chemical space. A streamlined computational drug discovery platform from target identification to optimized drug visualization. Featuring a unique molecular optimization algorithm "MutaGen" and an interactive chemical space visualization module "ChemNet". All reinforced behind a modular, fault-tolerant architecture.
Predicting molecular vapor pressure from ECFP4 fingerprints — MLP vs XGB ensemble study on 31k atmospheric molecules.
Evaluation of ligand based methods applied to RNA and DNA targets
Cheminformatics — descriptors, fingerprints & substructure search for DuckDB (Python, RDKit)
Within this repository I present scripts that can be helpful during virtual screening in drug design & development.
QSAR pipeline for BACE1 binding affinity prediction comparing random vs scaffold-based evaluation using Morgan fingerprints, Random Forest and LightGBM
AI-based QSAR pipeline for pIC50 prediction using molecular fingerprints, machine-learning model comparison, SHAP-ready interpretation, and applicability-domain diagnostics.
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