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Next-Generation Drug Discovery: MolSoft ICM Fall Webinar Series
Join MolSoft experts this fall for an intensive, practical series designed to transform your computational drug discovery pipeline. From structure-aware generative AI to high-throughput peptide engineering and GPU-accelerated molecular dynamics, learn actionable workflows to accelerate your hit-to-lead programs.
September 24th 2026 | Next-Generation Molecular Design Structure Based Generative AI
Featured Tools: groupGen & Ligand AIDE
Registration: [link coming soon]
Overview
Many AI tools generate chemical ideas without considering the 3D binding site, often yielding chemically inactive and impossible structures. Discover how MolSoft’s structure-aware AI operates directly inside the 3D binding pocket, combining 3D graph convolutional neural networks with physics-based docking to deliver high-affinity, synthetically feasible leads.
What You Will Learn
- 3D Pocket-Aware R-Group Optimization: Use groupGen to analyze local pocket geometry, electrostatics, and hydrophobicity to generate custom substituents tailored to your target.
- In-Site De Novo Evolution: Watch Ligand AIDE grow small docked fragments into mature lead molecules over 3–5 evolutionary generations.
- Multi-Criteria Darwinian Selection: Filter generated designs using RTCNN, physics-based binding scores, drug-likeness rules, and strict synthesizability constraints to ensure your designs can actually be made in the lab.
October 8th 2026 | Peptide Modeling, Optimization, and Docking
Featured Tools: ICM Peptide Mode, 3D Ligand Editor, _dockScan
Registration: [coming soon]
Overview
Peptides are one of the fastest-growing therapeutic modalities, but modeling their flexibility and complex chemical modifications requires specialized tools. Learn how to master sequence engineering, conformational stabilization, and high-throughput peptide screening in ICM.
What You Will Learn
- End-to-End Sequence Engineering: Load PDB structures, edit sequences, insert non-natural/extended amino acids, apply terminal caps, and install i+4/i+7 hydrocarbon staples.
- Structure & Helix Stabilization: Optimize geometry, apply the Reinforce Helix tool to stabilize α-helices, and track conformational strain and RTCNN scores side-by-side.
- High-Throughput Peptide Docking: Master advanced sequence syntax (D-amino acids, cyclic structures, disulfides, crosslinks) and screen large peptide tables with custom secondary-structure biasing.
October 22nd 2026 | GPU-Accelerated Molecular Dynamics in ICM
Featured Tools: OpenMM Engine Integration, ICM Conformational Stacks
Registration: [coming soon]
Overview
Static crystal structures only tell part of the story. Unlock the power of GPU-accelerated molecular dynamics (MD) to evaluate pocket flexibility, refine binding poses, and eliminate false positives from virtual screening hits—without leaving the ICM environment.
What You Will Learn
- High-Speed GPU Simulations: Achieve 3–12 ps/s workstation speeds using ICM’s built-in OpenMM binary interface and auto-collect trajectory snapshots into ICM stacks.
- One-Click Automated Setup: Solvate systems, assign AMBER ff14SB force fields and ligand charges (nnAM1/BCC), and run initial relaxations in a single setup workflow.
- Trajectory Analysis & VLS Validation: Validate virtual screening hits by analyzing RMSD/RMSF drift, contact area, GB/SA ΔGbind, and snapshot clustering to generate publication-ready movies.
Who Should Attend: Computational chemists, medicinal chemists, structural biologists, and biopharma researchers looking to upgrade their structural modeling and drug design toolkits.
