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LCC and MolSoft Announce Collaboration

LCC and MolSoft LLC are proud to announce our collaboration to enable the access of LCC’s 3D rich, chirally defined Ultra-Large Virtual Library (ULVL) via MolSoft’s virtual screening tools.

The approaches, which can be either structure or ligand-based, utilise MolSoft’s RIDGE and RIDE flexible docking algorithms ported to modern GPU processors. This has been facilitated by MolSoft’s new highly accurate neural network GINGER conformer generator, which has generated 3D conformers of all 1.4 billion members of the ULVL.


LCC is an established, chemical technology innovator, on a mission to accelerate the discovery and development of high-quality drugs. LCC provide expanded access to 3D chemical space to support orthogonal hit-ID (DEL, FBLD, VLS), hit optimisation using our parallel synthesis laboratory, and personalised support using our design and computational team to expedite targeted chemical space exploration.



MolSoft LLC is a leading provider of Physics- and AI- based scientific software solutions, specializing in computational chemistry, biology, and molecular modelling. MolSoft's flagship product, ICM (Internal Coordinate Mechanics), equips researchers in academia, pharmaceuticals, and biotechnology with powerful tools for molecular design, virtual screening, and drug discovery. With a dedication to in silico method innovation, MolSoft is committed to advancing the frontiers of scientific research and pharmaceutical development.

Why screen this Virtual Library using MolSoft’s Virtual Screening Tools?

  • LCC’s Ultra-Large Virtual Library (ULVL) with >1 billion Ro5 compounds is synthetically tractable and of the highest quality e.g., providing accurate conformational sampling; novel, drug-like properties; and diversity.
  • LCC’s Ultra-Large VL is chirally pure and can be screened in 3D on MolSoft’s platform. Traditional library enumeration can scramble stereocenters. However, LCC’s pioneering approach will allow you to virtually screen the ultra large virtual library on MolSoft’s platform while retaining chirality.
  • Ongoing validation of new fragments and chemistries will provide access to expanding chemical space.

Structure-Based Lead Discovery

 

 

If atomic resolution structures or AlphaFold models of your target protein or nucleic acid are available, screening the LCC database against the structure can be undertaken using MolSoft's high-performance GPU-based RIDGE-docking or deep learning GigaScreen methods. The top scoring compounds will undergo inspection, and a ranked hitlist will be provided along with 3D poses of the top hits in complex with the receptor along with other essential properties.

 

 

Ligand-Based Isostere Scaffold Hopping Discovery

 

 

If one or more lead chemicals are available, the library can undergo screening using MolSoft's Rapid Isostere Discovery Engine (RIDE) approach. This will enable new chemistry with similar 3D pharmacophore properties and shape to be identified from the LCC database. Atom weighting can be employed to highlight the significance of specific moieties, while excluded volumes penalties can be applied to regions surrounding the query molecule, prioritizing hits without bulky extensions in constrained areas.

 

 

The combination of LCC and MolSoft will allow you to rapidly generate large volumes of high-quality data, helping you make better decisions, train machine learning (ML) models, and accelerate DMTA cycles.

How can we help you?

LCC

 

MolSoft

MolSoft