Ultra Large Library Virtual Screening in MolSoft ICM

MolSoft's highly accurate virtual screening methodology, in conjunction with the computing capabilities of GPU technology, empowers you to conduct efficient and precise screenings of ultra-large giga-sized chemical databases. Our diverse range of approaches caters to your specific requirements, taking into account your initial starting point of structure and/or ligand based data, available libraries, and computing resources.

The table below summarizes the different options available.

Ligand-Based Ultra-Large Library Screening

Method	Approach	Target Structure(s) Required	High Affinity Lead(s)	Speed	Notes
RIDE	Ligand-Based	No	Yes	~1.5M confs/sec on latest GPU RTX 4090	Ligand-based screening approach using MolSoft's 3D Pharmacophore method Atomic Property Fields Any prepared giga size library in molt format can be screened.
RIDE-Dock	Ligand- and Structure-based hybrid	Yes	Yes	Speed optimized by RIDE	Ligand-based RIDE screen followed by Structure-based virtual ligand screening of top scoring chemicals.

Structure-Based Ultra Large Library Screening

Method	Approach	Target Structure(s) Required	High Affinity Lead(s)	Speed	Notes
V-SYNTHES + ICM-VLS	Fragment-based and enumeration	Yes	No	~2 weeks with a 250 VLS Cluster License	Efficiently screen the 21B Enamine Real Space Set using an initial fragment-based filter followed by enumeration and structure-based docking.
RIDGE ^BETA	Structure-based	Yes	No	100 chemicals/sec on latest GPU RTX 4090	Rapid structure-based GPU docking engine. Any prepared giga sized library in molt format can be screened.
Giga Screen	Deep Learning	Yes	No	Speed optimized by RIDGE	The GigaScreen method combines machine learning and deep learning tools to tackle the computational intensity of screening very large chemical databases. Any prepared giga sized library in molt format can be screened.

Available databases include the following which are available as a free download here.

Giga sized libraries
- Enamine REAL (5.6 B compounds)
- WUXI Galaxy (2.5B compounds)
- SAVI synthesizable (1B compounds)
Mid sized libraries
- ChemSpace Freedom Set (160M compounds)
- MCULE (40M compounds)
- Enamine MADE BBs (556M compounds)
Vendor Libraries Compilations
- Molcart Compounds (10M compounds)
- eMolecules (27M compounds)