Facilities and Equipment

To support operations in Bude, Exelgen Discovery has a wide range of chemistry equipment, analytical instrumentation, and library design tools for use within the custom built multi-million dollar research facility. Coupled with a state-of-the-art IT infrastructure we have a wealth of Discovery tools for Projects and Collaborations

Chemistry Capabilities

Exelgen Discovery labs are amongst the best equipped in the industry to efficiently service collaborations, contract research and custom synthesis projects; equipment includes:

High-Throughput Parallel SynthesisExelgen Discovery's high-throughput chemistry operations are supported by:

  • 5 Perkin-Elmer 8 channel Multiprobe II-HT liquid handling robots
  • 1 Tecan 1.5m EVOlution 8 probe
  • 2 arm liquid handling robot
  • 4 Genevac Series II HT-12 centrifugal evaporators

Scale Equipment Exelgen Discovery has excellent scale-up equipment, including:

  • 20 Litre jacketed glass vessels
  • HAAKE C50P heater chiller units (operating range -40 to 170oC)
  • A selection of other 20 Litre reactor equipment
  • 1 x 20 Litre Buchi coupled to Buchi B-740 chiller unit (used for core synthesis/larger scale work)
  • 50 Litre separator with overhead stirrer
  • 4 x Biotage Flash 75 units.

Synthesis Equipment

  • Radley carousel systems (2 x 6 position 250ml flasks)
  • Greenhouse parallel synthesis equipment
  • Microwave capability Biotage Initiator 60: reactions from 0.1 to 20 ml
  • CEM Explorer
  • Anton Parr Synthos 3000 (multigram scale)

Separation & DryingDedicated Genevac equipment including HT12, HT24, MegaVac and EZ2+ which can handle plates, vials and round bottom flasks thus allowing concentration of up to 500ml.
A range of automated flash chromatography kit for medium scale chemistry including two ISCO16X parallel purification systems for purification from mg to 10s of grams

High-Pressure ChemistryHigh-pressure reactions are usually undertaken in either a 2 Litre or 1 gallon T316 Stainless steel vessel; working pressure 600psi; max pressure 1500psi. Other high-pressure equipment includes 2 x 25ml, 2 x 50ml and 1 x 600ml stainless steel vessel [1500psi].



Analytical Instrumentation

Research AnalysisThe analysis team supporting the R&D chemistry operations has access to a variety of techniques using NMR on the Bruker Avance 400 MHz, or LC/MS operating on the Waters platform (both analytical and preparative systems).

High-Throughput AnalysisLibrary specific LC/MS assays are performed on Waters LC/MS instruments, operating Alliance 2795 LC modules, coupled with a 2996 photodiode array detector, and a ZQ2000 mass spectrometer. We additionally have a 4-channel MUX enabled ZQ, with 4x 1525micro binary LC pumps, a 2777 Sample Manager and a 2488 UV detector.

High-Throughput Parallel Purification Exelgen Discovery operates 4 Waters LC-MS systems running FractionLynx with unattended operation functionality.


Library Design Tools

A broad suite of state-of-the-art design tools are utilised to service projects covering the following key areas:

Compound Collection Analysis and Enhancement

Metric Computations

  • Structure normalization
  • Property calculation and analysis
  • Subset Selection
  • Novel distance based clustering methods:
  • Diverse/Representative
  • Targeted class,
  • Scaffold based
  • 2D and 3D similarity
Enhancement with additional chemical entities
  • Normalization of vendor databases
  • Uniquing with respect to existing collections
  • Prioritization by additional factors, such as preferred vendor
Library Design

Virtual Libraries designed in conjunction with medicinal chemists

  • Tractable synthetic routes
  • Appropriate reagent class selection

Optimized for lead-like or drug-like properties

Optimized for diversity or specific target

  • Unique with respect to existing collections

Multi-objective library design using:

  • Physiochemical properties
  • Matrix size and density
  • Incorporation of similarity (2D, 3D) docking scores, and other factors such as cost and synthetic viability
Lead Generation

Idea generation tools

Structure based virtual screening

    Novel methods incorporating intelligent scaffold placement
  • Ligand based virtual screening: 2D fingerprint and substructure methods, 3D shape and pharmacophore methods
  • Pharmacophore generation and searching: Intelligent pharmacophore generation from crystal structure, Pharmacophore based on ligand alignment, 3D flexible searching
  • Screening of virtual libraries or existing compound collections
  • Flexible scoring functions capturing custom filtering requirements
  • Incorporation of CoMFA models into virtual screening

Lead Optimization

  • QSAR modeling and activity prediction
    R-group analysis
  • Hierarchical fragment analysis to detect privileged substructures
  • Docking and scoring
  • Ligand overlay and scoring
  • Physical property profiling