LifeCheMyriads is a medicinal chemistry-driven compound collection enabling researchers to explore billions of synthetically accessible molecules for faster hit discovery.

Integrating decades of medicinal chemistry expertise with validated synthetic routes, our proprietary ultra-large chemical space bridges the gap between virtual screening and experimentally testable compounds. Billions of chemical structures can be explored through high-speed 2D and 3D search technologies, enabling researchers to identify compounds of interest within seconds.

LifeCheMyriads Space Highlights

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Built by Medicinal Chemists for Practical Drug Discovery

Generated to become real-world compounds

LifeCheMyriads helps overcome a major challenge in virtual screening: identifying novel compounds that are not only computationally attractive but also synthetically viable. The chemistry-driven design supported by experimentally validated reactions and high synthesis success rates leads to reliable translation from virtual molecules to synthesized compounds.

Intelligent chemical space at work

• Proprietary SMARTS-based reaction enumeration workflows automatically identify compatible building blocks and generate synthon vectors
• Ongoing medicinal chemistry-driven design provides continuously growing combinatorial space

Medicinal chemistry-relevant compounds

Every compound has been selected based on its synthetic relevance, structural diversity and medicinal chemistry principles, covering drug-like and lead-like structures to include selected areas of chemical space beyond traditional Rule-of-Five boundaries (bRo5). This way, LifeCheMyriads gives access to previously underrepresented regions of medicinally relevant chemical space, propelling discovery beyond the structural biases of existing compound collections.

Empowering scientists across drug discovery pipelines

LifeCheMyriads, designed by Life Chemicals' expert medicinal chemistry and CRO teams, enables seamless progression from virtual screening to experimental validation to implement various drug discovery programs.

This chemical space is a remarkable creative environment for:

• Medicinal chemists: looking for chemical diversity of lead-oriented libraries, scaffold hopping and SAR expansion, hit-to-lead and lead optimization projects
• Computational chemists: seeking access to billions of structure-searchable molecules for virtual screening, molecular docking and AI-assisted compound design
• Synthetic chemists: searching for novel reagents, building blocks, precursors and synthetic opportunities for photoredox chemistry, click chemistry, C–C and C–N couplings and other synthetic transformations
• Pharma and biotech R&D teams: aiming at discovering novel chemical compounds from unexplored regions of chemical space and expand drug development pipelines

LifeCheMyriads architecture

Supporting Breakthrough Drug Discovery and IP Strategy

LifeCheMyriads opens up the areas of medicinally relevant chemical space that could not be sufficiently explored earlier and, in addition to  chemical aspects, we responsibly ensure confidentiality throughout the entire workflow from virtual molecules to their synthesis. Access to unique chemical compounds beyond the structural diversity of traditional screening collections facilitates the discovery of novel chemical entities (NCEs) to be followed by obtaining intellectual property (IP) entitlement.

• Confidential terms: selected compounds are synthesized on demand and are not publicly disclosed as catalog compounds until  they are delivered to the customer, thus protecting confidentiality of discovery programs, supporting patent strategy and competitive advantages of our customers
• Exclusive access options:  compounds ordered can be subject to exclusive terms for six months, with their prices quoted individually. As such, they are not included in our catalogs or supplied to other customers. This allows additional flexibility for patent filing, research planning and early-stage IP strategy

From Virtual Hits to Compounds Synthesized through Streamlined Chemistry!

Flexible Access to LifeCheMyriads through Technology Partnerships

The Space can be explored through complementary computational platforms, allowing researchers to select the most suitable workflow for their discovery objectives.

Chemical space navigation

Researchers can seamlessly integrate LifeCheMyriads Space into their workflows through BioSolveIT’s 2D and 3D screening technologies.

2D Navigation with infiniSee® and Chemical Space exploration tools

For ultra-fast, topological or substructure-driven exploration without full enumeration, infiniSee handles the LifeCheMyriads space via three distinct core algorithms (also available as programmatic command-line tools):

• Analog Hunter (SpaceLight): utilizes highly optimized topological fingerprints to rapidly retrieve close analogs within the immediate chemical proximity of your query compound, ideal for direct SAR exploration
• Motif Matcher (SpaceMACS): tailored for fragment-based drug discovery and substructure-driven campaigns. It performs precise substructure searches, R-group decorations or customized SMARTS queries to retrieve molecules that share a common structural core or privileged motif
• Scaffold Hopper (FTrees): translates your query molecules into fuzzy pharmacophore descriptors. It evaluates overall topology and feature alignments to identify structurally distinct molecules with similar properties, enabling highly effective scaffold hopping

Screening LifeCheMyriads in 3D

For a structure-based, target-focused approach, SeeSAR’s Chemical Space Docking® enables docking LifeCheMyriads directly against a biological target without enumerating the complete Chemical Space beforehand.

The workflow first identifies compatible molecular building blocks and anchors them within the binding site. Suitable compounds are then assembled and evaluated directly in the context of the target structure. This enables the efficient structure-based exploration of billions of synthetically accessible molecules, while focusing computational resources on the most promising regions of the Chemical Space.

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Ligand-based virtual screening

LifeCheMyriads is fully compatible with Pharos-3D, Alipheron's unique 3D similarity and pharmacophore-based search. Researchers can rapidly identify compounds with three-dimensional shape and pharmacophore characteristics similar to those of a reference bioactive conformer, supporting hit expansion, scaffold hopping and lead optimization.

Alipheron's Hyperspace Search capabilities support ultra-fast similarity and substructure searches across billions of compounds based on 2D pharmacophore descriptors.

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Ultra-fast search on Life Chemicals website

Billions of structures are searched by means of Alipheron’s Hyperspace engine in virtually no time:

• 2D substructure search with optional atom/bond query features, such as aromaticity, ring membership, number of hydrogens attached to the atom, excluding groups, etc.
• Similarity search with adjustable thresholds (0.00–1.00) to retrieve molecules with matched or closely related frameworks
• Exact match (via similarity = 1.00)
• Limited scaffold hopping with flexible bond ranges

Ordering LifeCheMyriads Compounds

• Select compounds through LifeCheMyriad's search interfaces, including the Life Chemicals website search, the DataWarrior plug-in and the BioSolveIT platforms
• Send your inquiry using our website cartor email the compound list to orders@lifechemicals.comand get our synthesis feasibility assessment, timelines and price quotation
• Place a purchase order, specifying formatting required
• Compound delivery scheduled according to the project requirements
• Analytical documentation on compounds shipped is provided

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What is more! With compounds delivered, Life Chemicals delivers its pioneering de novo compound designs and efficient synthesis pathways. Enjoy!