MolSoft LLC

10/17/2026

We are continuing our MolSoft (www.molsft.com) ICM webinar series with a new session next week:
GPU-Accelerated Molecular Dynamics in ICM
📅 October 22, 2026
🕘 9:00 AM PDT
Register here:
https://us06web.zoom.us/webinar/register/WN_l7FU6ckSQKyQHHflxR1fbA #/registration
Molecular dynamics in ICM provides an easy-to-use interface to OpenMM, bringing structure preparation, ligand parameterization, GPU-accelerated simulation, and post-MD analysis into a single integrated workflow.
In this webinar, we will show how to move efficiently from a prepared protein-ligand complex to an MD simulation without scripting, and how ICM tools can be used to analyze trajectories, estimate binding energies and docking scores, monitor ligand drift, and assess the stability of a docked pose throughout the simulation.
What you will learn:
- GPU-accelerated MD with typical workstation performance of around 3–12 ps/s
- Automated setup for solvated or membrane systems, including AMBER force fields, ligand charges, and initial relaxation
- Trajectory analysis using RMSD/RMSF, contact area, GB/SA-like binding energy, interaction persistence, and snapshot clustering
- How MD can be used as an additional validation step for virtual screening hits
- How to generate publication-ready trajectory movies directly in ICM
If you would like to follow along during the webinar, please contact us to request a trial license:
https://www.molsoft.com/contacts.html
You can also catch up on the previous webinars in the series:
▶️ Generative AI for Structure-Based Molecular Design
https://www.youtube.com/watch?v=Mx1CJ8vKgN4&t=1391s
▶️ Peptide Modeling, Optimization, and Docking
https://www.youtube.com/watch?v=kyvgcz4R2PY&t=2864s
Our YouTube channel:
https://www.youtube.com/channel/UC92_g6Ig0KFnlXOiy5CN1Gg
The webinar is aimed at computational and medicinal chemists, structural biologists, and researchers interested in applying MD and ICM tools to drug discovery.

10/03/2026

The recording of our webinar, Generative AI for Structure-Based Molecular Design, is now available!

Discover how MolSoft’s groupGen and LigandAIDE tools can support structure-based design and lead optimization in ICM. The webinar demonstrates how to generate and explore molecular modifications within a protein binding site, using the protein’s 3D structure to guide the design process.

See the tools in action and learn how AI-assisted design can help you explore new chemical ideas while considering protein–ligand interactions and the fit of a molecule in its binding pocket.

▶️ Watch the recording https://www.youtube.com/watch?v=Mx1CJ8vKgN4&t=16s

Get in touch if you would like a trial license to follow along and try the tools on your own projects.

MolSoft (www.molsoft.com) offers advanced structure-based generativ...

09/04/2026

Congratulations to the scientists at , , and on their landmark V-SYNTHES 2.0 publications and their successes against two challenging drug targets.

The V-SYNTHES synthon-based workflow showcases the power of MolSoft ICM’s AI and physics-based modeling throughout the drug discovery process, from the initial docking and scoring of fragments, through state-of-the-art cheminformatics and library enumeration, virtual screening, and flexible-receptor modeling.

It is an impressive demonstration of how advanced computational methods can help tackle some of the most challenging problems in structure-based drug discovery.

If you are interested in applying this approach to your own drug target, please get in touch with MolSoft.

**Publications:**
• Nature: https://www.nature.com/articles/s44386-026-00053-6
• Nature: https://www.nature.com/articles/s44386-026-00067-0

**Learn more about ICM Ultra-Large Library Screening:** https://www.molsoft.com/ultra-large-screening.html

06/08/2026

MolSoft LLC & XtalPi Inc. Partner to Integrate CombiRIDGE™ with the VAST™ Chemical Universe.

We are excited to announce a strategic partnership between MolSoft LLC and XtalPi, establishing an end-to-end workflow that bridges ultra-large-scale 3D virtual screening with high-fidelity, automated chemical synthesis.

By deploying MolSoft’s ICM-based CombiRIDGE platform across XtalPi’s newly unveiled VAST™ Space, researchers can now execute rigorous, physics-based and AI 3D docking campaigns against a highly curated universe of 4.66 billion synthetically accessible, drug-like molecules.

Rigorous 3D Docking at Scale:

- Utilizing MolSoft’s CombiRIDGE platform, researchers can leverage GPU acceleration, AI-enhanced enumeration, and physics-based flexible receptor docking to confidently pinpoint true binders.

- High Synthetic Success (>85%): XtalPi’s VAST™ Space is built on 40+ validated reaction protocols and 58,000+ curated building blocks. These aren't just theoretical structures—they are designed to be realized in just 1–2 synthetic steps.

- Accelerated Timelines: Go from billions of digital possibilities to experimentally testable compounds in a matter of weeks, drastically reducing hit-to-lead lifecycles.

Read more here: https://www.molsoft.com/news.html

05/23/2026

Excited to share the success of a recent hands-on training MolSoft ICM workshop in Korea!

Our partners at inCerebro hosted an incredible session in Gangnam, Seoul, focusing on advanced molecular modeling, structure-based drug discovery, and virtual ligand screening (VLS) using MolSoft’s ICM-Pro .

It is incredibly rewarding to see immediate traction, with several commercial companies and academic labs already following up on how to scale their pipelines using the automated, command-line batch capabilities of ICM.

A massive thank you to the fantastic team at inCerebro for putting this together, and specifically to the presenters who led the training: Minkyu Kim, Chaeyoung and Yesul.

Special thanks to Art Cho for the wonderful partnership. We are deeply excited about our ongoing collaboration and the breakthroughs it will bring to the drug discovery community in Korea.

05/12/2026

🚀 Next-Generation Generative AI for Molecular Design: groupGen & Ligand AIDE
Are you looking to accelerate your lead optimization and de novo design workflows? 🧬
We are excited to share the recording of our latest technical presentation featuring MolSoft’s CTO, Max Totrov, Ph.D., where he dives deep into the science behind our newest structure-aware AI tools: groupGen and Ligand AIDE.
What’s covered in this session:
🔹 groupGen (AI Decoration): Learn how this structure-aware generative neural network uses a 3D graph convolutional neural network to model local protein environments and propose optimized R-groups tailored to specific binding pockets.
🔹 Ligand AIDE (AI Design Evolution): Discover our iterative de novo evolution strategy that grows fragments into complete, high-affinity leads through "Darwinian selection" based on binding quality and synthetic feasibility.
🔹 Advanced Scoring & Validation: A look at how RTCNN (Neural Network) and physics-based scoring assess binding quality, while an integrated synthesizability score ensures that high-performing AI designs are not just high-scoring, but practical for laboratory synthesis.
Whether you are working on lead refinement or starting from a small fragment hit, these tools allow you to navigate chemical space directly within the 3D context of your target protein.

This presentation is by Maxim Totrov Ph.D. (MolSoft, CTO) at MolSoft's ICM Workshop held on April 16th 2026 in San Diego, CA, USA. This presentation explores...

09/14/2025

Please share - recording of MolSoft's recent webinar on CombiRIDGE: Neural Network–Powered GPU Docking for Ultra-Large Library Virtual Screening

This webinar is about CombiRIDGE from MolSoft (www.molsoft.com) a new innovative method to screen ultra large chemical libraries. For more information email ...

01/23/2025

𝗠𝗼𝗹𝗦𝗼𝗳𝘁 𝗜𝗖𝗠: 𝗥𝗲𝘃𝗼𝗹𝘂𝘁𝗶𝗼𝗻𝗶𝘇𝗶𝗻𝗴 𝗨𝗹𝘁𝗿𝗮-𝗟𝗮𝗿𝗴𝗲 𝟯𝗗 𝗦𝘁𝗿𝘂𝗰𝘁𝘂𝗿𝗲-𝗯𝗮𝘀𝗲𝗱 𝗩𝗶𝗿𝘁𝘂𝗮𝗹 𝗦𝗰𝗿𝗲𝗲𝗻𝗶𝗻𝗴 𝗪𝗼𝗿𝗸𝗳𝗹𝗼𝘄𝘀 𝗳𝗼𝗿 𝗗𝗿𝘂𝗴 𝗗𝗶𝘀𝗰𝗼𝘃𝗲𝗿𝘆

MolSoft's cutting-edge physics-based and AI-powered technologies have taken ultra-large 3D structure-based virtual screening to new levels of speed and accuracy. Curious to learn how this can transform your screening workflows? Watch our webinar here: https://www.youtube.com/watch?v=hz_YljvrFws&list=PL0EtJla_2zI5omT4pYsvEtDNZFoo-fBQE

ICM’s advanced methods are available for licensing or as a service from MolSoft.

RIDGE, the fastest 3D structure-based docking method on the market, combined with GigaScreen—an AI-driven, neural network-based iterative docking engine—can screen up to a billion compounds per day on a standard gaming GPU desktop. Together, these tools empower scientists to rapidly screen ultra-large chemical libraries, ranging from billions to trillions of compounds, unlocking breakthroughs in even the most challenging drug discovery projects.

This video is a recording of a webinar by MolSoft LLC (www.molsoft.com). The webinar covers ultra large virtual screening using Molsoft ICM-Pro. Learn about...

11/12/2024

Please see a recording of last week's webinar on Virtual Ligand Screening in ICM-Pro. hashtag hashtag hashtag hashtag hashtag hashtag

This video is a recording of a webinar by MolSoft LLC (www.molsoft.com). The webinar covers structure-based virtual ligand screening in MolSoft's ICM-Pro. If...

10/15/2024

Webinar Recording - Ligand Docking in MolSoft’s ICM: Small Molecules, Fragments, Covalent and Template-Based Methods

This video is a recording of a webinar by MolSoft LLC (www.molsoft.com). The webinar covers ligand docking in MolSoft's ICM-Pro. If you have any questions pl...