Open Access. Reproducible. Impact-driven.

We publish advances in AI/ML for target discovery, molecular design, ADME/Toxicology, clinical development, and post-market safety. Articles must include code and data (or documented access).

CC BY 4.0 Code & Data Transparent Review Registered Reports

Issues

Volume 1 • Issue 2 — 2025 Special Issue: Causal AI in Clinical Development
  1. Causal survival modeling with real-world data J. Doe, K. Patel · PDF
  2. Counterfactual trial emulation for rare oncology M. Rossi, A. Zhang · PDF
  3. Transportability of external controls S. Kim, R. Alvarez · PDF
Volume 1 • Issue 1 — 2025 Inaugural Issue
  1. Diffusion models for multi-objective molecular optimization A. Example, B. Researcher · PDF
  2. LLM-augmented knowledge graphs for hypothesis generation C. Scientist, D. Analyst · PDF
  3. Causal ML for synthetic control arms in oncology Phase II E. Nguyen, F. Silva · PDF
Volume 0 • Issue 1 — 2024 (Preview) Accepted ahead of print
  1. Graph neural networks for ADME/Tox property prediction G. Chen, H. Lee · PDF
  2. Foundation models for protein–ligand binding I. Park, J. Singh · PDF

Aims & Scope

  • Target discovery, literature mining, and knowledge graph methods
  • Generative design, synthesis planning, property prediction
  • PK/PD, ADME/Tox, and model-based safety assessments
  • Biomarkers, imaging, and multimodal model integration
  • Clinical trial design, RWD/RWE, pharmacovigilance AI

For Authors

  • Provide code (repo or archived release) & data access statement
  • Include model card, data statement, limitations
  • Complete ethics & reproducibility checklist
Start Submission Author Guidelines

Editorial Board (sample)

  • Editor-in-Chief: Dr. A. Example — Computational Chemistry
  • Deputy Editor: Dr. B. Example — Clinical AI

Policies

Open access (CC BY 4.0). Transparent peer review available. Data & code required unless restricted.