MolSoft LLC

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...

10/08/2024

Here is a recording of the last MolSoft ICM Webinar - Ligand Docking, Editing and Optimization in the ICM 3D Ligand Editor

This video is a recording of a webinar by MolSoft LLC (www.molsoft.com). The webinar covers the ICM 3D Ligand Editor which is available in MolSoft's ICM-Pro ...

09/12/2024

𝘗𝘭𝘦𝘢𝘴𝘦 𝘧𝘦𝘦𝘭 𝘧𝘳𝘦𝘦 𝘵𝘰 𝘴𝘩𝘢𝘳𝘦 𝘰𝘳 𝘳𝘦𝘱𝘰𝘴𝘵 𝘵𝘰 𝘺𝘰𝘶𝘳 𝘤𝘰𝘭𝘭𝘦𝘢𝘨𝘶𝘦𝘴.

𝗝𝗼𝗶𝗻 𝗠𝗼𝗹𝗦𝗼𝗳𝘁'𝘀 𝗗𝗿𝘂𝗴 𝗗𝗶𝘀𝗰𝗼𝘃𝗲𝗿𝘆 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗦𝗲𝗿𝗶𝗲𝘀: 𝗙𝗿𝗼𝗺 𝗟𝗶𝗴𝗮𝗻𝗱 𝗗𝗼𝗰𝗸𝗶𝗻𝗴 𝘁𝗼 𝗨𝗹𝘁𝗿𝗮-𝗟𝗮𝗿𝗴𝗲 𝗩𝗶𝗿𝘁𝘂𝗮𝗹 𝗦𝗰𝗿𝗲𝗲𝗻𝗶𝗻𝗴

MolSoft is presenting a comprehensive series of six webinars, designed to take you from the basics of ligand docking and lead optimization to cutting-edge high-throughput and ultra-large library virtual screening. We’ll be showcasing physics-based and AI methods using MolSoft’s ICM-Pro software.

𝗥𝗲𝗴𝗶𝘀𝘁𝗲𝗿 𝗻𝗼𝘄 and secure your spot: https://us06web.zoom.us/webinar/register/WN_Cmys7_upQUOVpYGEhfsr9A

• Get hands-on experience with a free* two-week trial license of ICM-Pro VLS (CPU version).
• Can't make it live? Recordings will be available to all registered participants!

The webinar series consists of six sessions, including:
1. ICM 3D Ligand Editor - Ligand Docking, Editing, and Optimization
2. Ligand Docking in ICM: Small Molecules, Fragments, Covalent and Template-Based Methods
3. Preparing Chemical Libraries for Virtual Ligand Screening in ICM
4. Virtual Ligand Screening Using ICM
5. Incorporating Receptor Flexibility in Ligand Docking and Screening
6. Screening Ultra-Large Chemical Libraries with ICM: Strategies and Best Practices



* A trial license agreement needs to be completed and the application approved by MolSoft.

05/11/2024

Please share - Latest publication from describing novel cutting-edge algorithm called GINGER, which efficiently generates high quality chemical conformers at lightning-fast speeds. GINGER can convert 150-200 mol/sec on a single Nvidia RTX 4090 GPU making it suitable for the efficient conversion of ultra-large libraries (>1B molecules) when run on a multi-GPU server.

We present a neural-network-based high-throughput molecular conformer-generation algorithm. A chemical graph-convolutional network is trained to predict low-energy conformers in internal coordinate representation (bond lengths, bond, and torsion angles), starting from two-dimensional (2D) chemical t...