AI Scientific Co-Pilot & Drug Discovery

Revolutionize your workflow with ChemAI's autonomous scientific assistant. Explore protein targets, interact with 3D AlphaFold models, screen virtual libraries, and predict toxicity—all from a single, intelligent Evidence Lab dashboard.

Launch Co-Pilot

Core Scientific Capabilities

01
Protein Target Exploration
  • Seamless Search: Query proteins via common name, UniProt ID, or PDB ID.
  • AlphaFold Integration: Automatically fetches predicted structures from the EBI database.
  • Zero-Token Mode: Directly load experimental structures using PDB IDs (e.g., 1TUP) without consuming AI tokens.
02
Advanced 3D Visualization
  • Canvas3D Engine: Fully interactive viewer powered by PDBeMolstarPlugin.
  • Confidence Scoring: Displays AlphaFold pLDDT scores with color-coded confidence legends (Very High to Very Low).
  • Dual Modality: Instantly switch between experimental PDB and predicted geometries.
03
Ligand Design & Screening
  • De Novo Generation: AI suggests novel SMILES strings tailored to your target.
  • Polypharmacology: Predicts potential off-target binding and maps associated risk levels.
  • Virtual Library Screening: Finds analogues using Tanimoto similarity scoring across vast chemical spaces.
04
Evidence Lab Dashboard
  • ELN Tracking: Logs target properties, source data, and theoretical druggability scores.
  • ADMET Prediction: Estimates Hepatotoxicity, hERG Inhibition, Ames Mutagenicity, and BBB permeability.
  • Synthesis (RXN): Deep integration with our Retrosynthesis Planner to plot pathways for hits.
05
IP & Supply Chain Pro
  • Patent Novelty Checking: Scans SureChEMBL to generate novelty scores and highlight prior art.
  • Supply Chain Estimation: Calculates synthesis cost/gram, lead times, and required building blocks.
  • Literature Analysis: Upload PDFs for the AI to analyze and cross-reference alongside your queries.
06
Data Management & Export
  • Persistent Sessions: Chats and structures securely auto-save via Firebase.
  • Live Token Tracking: Transparent AI usage limits mapped via UI progress bars.
  • Professional PDF Reports: Export combined 3D snapshots, Lipinski rules, ADMET, and chat logs into a clean dossier.

Optimized for Discovery Workflows

Our Co-Pilot is uniquely engineered to bridge the gap between Structural biology, De novo ligand design, Toxicity prediction, and Intellectual property assessment in a single conversational environment.

Why Use AI for Drug Discovery?

Traditional drug discovery pipelines take 10–15 years and cost billions of dollars. ChemAI's AI Drug Discovery Platform drastically reduces early-stage timelines by combining structure-based drug design (SBDD), de novo molecular generation, and predictive toxicology into a single, browser-based workspace.

Whether you're a medicinal chemist screening virtual compound libraries against an EGFR kinase target, a graduate student exploring p53 tumor suppressor binding sites, or a pharmaceutical researcher evaluating ADMET profiles before synthesis — ChemAI gives you the tools to make data-driven decisions faster.

Our platform integrates seamlessly with the broader ChemAI ecosystem. Use the Retrosynthesis Planner to map synthetic routes for your top hits, verify reagent safety with ChemSafe AI, or explore chemical trends and property predictions with ChemTrend AI. Together, these tools form a complete computational chemistry workflow — from target identification to lead optimization.

Frequently Asked Questions

ChemAI's AI Drug Discovery Platform is an autonomous Scientific Co-Pilot that lets researchers explore protein targets via PDB/UniProt, visualize 3D AlphaFold structures, generate novel ligands de novo, run virtual library screenings, and predict ADMET properties — all from a single conversational dashboard.

The platform uses PDBeMolstarPlugin to render fully interactive 3D protein structures. It integrates AlphaFold pLDDT confidence scores with color-coded legends and supports switching between experimental PDB and predicted geometries.

Yes. The free tier includes 50,000 AI tokens for protein exploration, ligand design, and ADMET prediction. The Pro tier unlocks patent novelty checking, supply chain estimation, literature analysis, and unlimited tokens.

ChemAI predicts Hepatotoxicity, hERG Channel Inhibition, Ames Mutagenicity, and Blood-Brain Barrier (BBB) permeability. These predictions are displayed alongside Lipinski Rule of Five analysis in the Evidence Lab dashboard.

Yes. You can export comprehensive PDF reports that include 3D structure snapshots, Lipinski analysis, ADMET predictions, virtual screening results, and chat logs in a professional dossier format.