Molecular Discovery · AI-Powered

Reinvent Molecular Discovery with AI

Accelerate drug discovery with cutting-edge AI. From ADMET analysis to virtual screening and automated molecule generation, MolForge transforms your R&D pipeline.

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92M+compounds 100Mpatents 276Mpapers

Explore Popular Drugs

Search PubChem's database of compounds — instant ADMET predictions, molecular properties, and AI-assisted analysis.

Molecule Analysis

Build, visualize, and analyze molecules in 3D. ADMET predictions, docking, QSAR — one unified workspace.

Launch Builder

AI Radar Intelligence

Patent, literature & competitive signals across 100M patents and 276M papers — mapped to your molecule.

Open IP Radar

Foundation Models

ChemBERTa, Mol2Vec, GNN embeddings & RL generation over 92M+ compounds — state-of-the-art, out of the box.

Explore Models

Polymer Lab

Drug-polymer compatibility engine. Hansen screening, PC-SAFT thermodynamics, Tg mixing — plus AI-generated novel copolymers for ASD formulation.

Open Polymer Lab

Solubility Matrix

Bulk-test up to 10 drugs against the full pharma-polymer library. Sadowski-style PC-SAFT, Hansen distance, synergy scoring — one color-coded heat map, CSV export.

Open Solubility Matrix

Drugs Catalog

Every FDA/EMA/PMDA approved drug — ATC class, protein targets, indications, adverse-event signals, pharmacogenomics, combinations, regulatory history. Cross-linked to 92 M compounds.

Explore Drugs
Platform

Advanced Features

MolForge combines AI with advanced scientific methods to deliver comprehensive molecular analysis and drug design capabilities.

Core AI Capabilities

AI-powered ADMET toxicity prediction for drug candidates — absorption, distribution, metabolism, excretion and toxicity screening on MolForge

ADMET Predictions

Comprehensive prediction of absorption, distribution, metabolism, excretion, and toxicity using deep learning.

  • AI-assisted analysis tools
  • Lipinski & Veber compliance
  • Instant comprehensive reports
Open Dashboard
High-throughput virtual drug screening — filter millions of compounds to find lead candidates with MolForge AI

High-Speed Virtual Screening

Screen massive compound libraries with AutoDock Vina and advanced scoring functions.

  • Multi-target docking
  • AI-powered pose prediction
  • False positive detection
Launch Screening
Generative AI molecule design — deep learning creates novel drug-like compounds with optimized properties

Generative AI Models

Design novel molecules using RL, VAE, and GANs optimized for drug-likeness.

  • Chemical space exploration
  • Property-guided generation
  • Synthetic accessibility scoring
Try Generation
Molecular dynamics simulation of protein-ligand binding — validate drug interactions with physics-based modeling

Molecular Dynamics

GROMACS integration for protein-ligand stability analysis and binding validation.

  • RMSD/RMSF calculations
  • H-bond analysis
  • Multi-step equilibration
Run Simulation
Drug discovery analytics dashboard — chemical space visualization, SAR analysis, and property clustering

Advanced Analytics

Comprehensive clustering, similarity analysis, and interactive 3D visualization.

  • Multiple fingerprint types
  • UMAP/t-SNE dimensionality reduction
  • Real-time 3D rendering
Analyze Now
PubChem database integration — search and analyze 100M+ compounds with real-time property data

PubChem Integration

Direct access to millions of compounds from the PubChem database.

  • Real-time data fetching
  • Automated property retrieval
  • 3D structure generation
Browse Database

Platform Tools

Chemical space exploration tool — navigate molecular diversity, identify clusters, and discover structural analogs

Chemical Space Explorer

Navigate interactive 2D and 3D maps of chemical neighborhoods with UMAP-projected molecular fingerprint space.

  • 2D canvas and 3D WebGL visualization
  • 100+ similar compounds per query
  • Color-code by drug-likeness or alerts
Explore Space
Interactive 3D molecule builder — design and edit drug molecules atom-by-atom with real-time property feedback

3D Molecule Builder

Design molecules atom-by-atom in an interactive 3D editor powered by Babylon.js with real-time property feedback.

  • Drag-and-drop atom placement
  • Real-time MW, LogP, TPSA checks
  • Export to SMILES, SDF, PDB, XYZ
Open Builder
Protein target identification — explore therapeutic protein structures and predict drug-target interactions

Protein Target Explorer

Browse curated therapeutic targets across major disease areas and launch AI-assisted discovery programs.

  • Organized by disease area
  • One-click program creation
  • PDB structures and literature links
Explore Targets
Automated molecular analysis PDF reports — publication-ready drug candidate documentation with ADMET data

Comprehensive PDF Reports

Generate 12-section detailed molecular analysis PDFs covering properties, drug-likeness, bioactivity, and more.

  • Executive summary with verdict
  • Radar charts and property tables
  • Branded and timestamped
Generate Report
 Radar Suite · New

See the full landscape around any molecule.

Two AI radars working in parallel. Scan patents for freedom-to-operate. Scan literature for bioactivity. Land a defensible program in seconds.

IP Radar

Patent landscape & white-space map

Categorize claims, detect unpatented gaps, assess freedom-to-operate. 120M+ patents across USPTO, EPO, WIPO.

  • Semantic claim analysis · 7 chemical domains
  • White-space detection for new IP
  • High-level FTO assessment
Launch IP Radar

Lit Radar

Scientific literature & bioactivity map

Parallel fan-out to OpenAlex, PubMed, Semantic Scholar. Extract IC50/Ki/EC50. Rank papers by citation influence.

  • Multi-source fusion · 276M+ works
  • Auto-extract IC50 · Ki · EC50 · Kd
  • Citation graph & influential signal
Launch Lit Radar
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Results in under 30 seconds
SOC 2 · HIPAA BAA
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Who It's For

Solutions for Every Role

Whether you're a student, researcher, or pharma executive — MolForge adapts to your workflow.

Molecular modeling software for chemistry education — interactive 3D visualization in the classroom

Education

High school, undergrads, teaching labs

Explore
Computational chemistry platform for academic research — ADMET prediction, docking, and molecular dynamics

Academia

Grad students, postdocs, research labs

Explore
Enterprise drug discovery pipeline management — pharmaceutical R&D workflow and compound tracking

Industry

Biotech, pharma, CROs, government

Explore
Cheminformatics API and developer tools — Python SDK for molecular analysis, docking, and QSAR modeling

Specialists

Consultants, data scientists, regulatory

Explore
Outcomes

8 Ways MolForge Transforms Your R&D

From target discovery to clinical trials, revolutionize every stage of pharmaceutical development with measurable results.

AI-powered drug target identification — discover therapeutic protein targets from biological network analysis

AI-Driven Target ID

Leverage deep learning models to identify novel drug targets from biological networks and published literature.

High-throughput virtual screening — screen millions of molecules in minutes, not months

Ultra-Fast Screening

Screen large compound libraries rapidly with GPU-accelerated docking and multi-objective filtering.

De novo drug design with generative AI — create novel molecules optimized for potency, selectivity, and ADMET

De Novo Design

Generate novel drug candidates using reinforcement learning and generative models, optimized for drug-likeness.

Predictive ADMET modeling — forecast drug absorption, toxicity, and metabolism with machine learning accuracy

Predictive ADMET

Predict absorption, toxicity, and metabolism early in the pipeline with ML models trained on curated datasets.

Lead compound optimization — refine drug candidates for improved potency, selectivity, and pharmacokinetics

Automated Optimization

Transform hits into clinical candidates faster with multi-objective Bayesian optimization and SAR analysis.

Molecular dynamics binding validation — simulate protein-drug interactions to confirm binding stability

MD Validation

Run molecular dynamics simulations with automated GROMACS workflows and binding stability analysis.

Multi-source drug discovery data integration — unify PubChem, ChEMBL, and experimental data on one platform

Data Integration

Unify data from PubChem, ChEMBL, and your own sources into one searchable, AI-ready platform.

Collaborative drug discovery workspace — share molecular projects, annotations, and results with your research team

Collaborative Workflow

Streamline team collaboration with shared molecular projects, annotations, and role-based access.

Pricing

Simple, Transparent Pricing

Start free. Scale as you grow. No hidden fees, no surprises.

Free

$0/forever
  • ADMET Dashboard — 25/day
  • 3D Molecule Builder
  • Full PubChem (92M+ canonical compounds)
  • 200+ blog articles
Get Started Free
Most Popular

Pro

$99/month
+ 25,000 compute credits / month included ($500 of bundled compute · 2.5 PC-SAFT pairs)
  • Unlimited lookups
  • Docking, QSAR, MD, FEP
  • 100 PDF Reports/mo
  • Priority support
Start Pro Plan

Team

$79/seat/mo
+ 50,000 credits / seat / month pooled ($1,000 of compute per seat)
  • Everything in Pro
  • Unlimited PDF Reports
  • Shared Knowledge Graph + SSO
  • Usage analytics
Start Team Plan

See all plans including Academic ($29/mo), Enterprise & API credits

Developer API

Build with the MolForge API

Integrate molecular intelligence into your pipeline with our REST API. Property predictions, docking, QSAR, and more — all via simple HTTP requests.

  • Sub-second property lookups
  • Python & JavaScript examples
  • API key authentication
  • Pay-as-you-go credits
View API Docs
Python
import requests

response = requests.post(
    "https://api.molforge.ai/v1/molecules/properties",
    headers={"X-API-Key": "mf_your_key"},
    json={"smiles": "CC(=O)Oc1ccccc1C(=O)O"}
)
print(response.json())
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Ready to Accelerate Discovery?

Start using MolForge today and bring AI-powered molecular intelligence to your research pipeline.

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