Drug Discovery
Dataset

500+ validated molecular targets ready for computational screening

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Verified

ChEMBL Validated

Curated targets

Structures

SMILES Data

Molecular structures

ML Ready

Pre-processed data

API

API Access

Direct integration

Dataset Specifications

500+ validated drug targets from ChEMBL

SMILES notation for all molecules

Activity data (IC50, Ki, EC50)

Molecular descriptors calculated

Clean, normalized, ML-ready format

CSV, JSON, and Parquet formats

Regular updates and additions

Commercial license included

Train models for molecular docking and binding prediction

Build quantitative structure-activity relationship models

Identify novel therapeutic targets for specific diseases

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