bioactivity

The goal of this project is to generate a linear regression model that accepts ChEMBL inhibitor data for a target of interest as input and produces inhibitor bioactivity predictions with respect to the specified target as output.

Hybrid Uncertainty Quantification for Bioactivity Assessment

Task Hardness Estimation for Molecular Activity Predcition (THEMAP)

IBS es un índice científico de bioactividad del suelo: integra respiración microbiana, materia orgánica, pH y temperatura en un único valor accionable (0–100), con recomendaciones de manejo automáticas.

QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.

Source code and data for "Exploring the known chemical space of the plant kingdom: Insights into taxonomic patterns, knowledge gaps, and bioactive regions"

Reproducible ChEMBL bioactivity warehouse for ADC-payload chemistry. dbt medallion, Dagster orchestration, RDKit structural SAR (analogs, series, activity cliffs), on DuckDB / Snowflake.

DAFdiscovery is meant to disseminate STOCSY calculation for NP scientists to enable data fusion and discovery of compounds of interest from correlation calculations. The use of .csv files is meant to enable users to use their methods of choice for (MS and/or NMR) data processing.

Deployed NGS algorithm, Disease prediction from genes and bioactivity prediction of renin in python

Link compounds to protein targets, rank bioactivity (IC50/Ki/EC50), and look up drug mechanisms and indications over ChEMBL via MCP. STDIO or Streamable HTTP.

BioETL is a data processing framework for acquiring, normalizing, and validating bioactivity-related datasets from multiple external sources.

Modular cheminformatics ML pipeline for target-specific bioactivity prediction using ChEMBL data.

Script that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.

This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM

Explainable multimodal deep learning for anti-Enterobacteriaceae compound bioactivity — leakage-free CNN-LSTM + XAI.

Modular orchestrator for peptide-bioactivity prediction tools (10 of 26 integrated, 7 bioactivity categories).

ChEMBL — independent third-party profile of a public API surface, by API Evangelist. ChEMBL is a manually curated database of bioactive molecules with drug-like properties, maintained by the EMBL-EBI. It provides a REST API for accessing bioactive molecules, drug targets, bioactivity data, approved drugs, clinical trial compounds, and cheminformati

AI agent skill for querying the EMBL-EBI ChEMBL bioactivity database and generating standalone interactive 2D/3D molecular dashboards with Lipinski Rule of 5 radar charts, SAR potency distributions, and chemical similarity networks.