DDG offers help with hit identification.
- Advice on designing screening cascades (biochemistry and cell based) for drug discovery projects and help optimise those assays or source CROs capable of generating them. Support focused small molecule screens across a range of outputs.
- Working to expand UCL Chemibank to include a) Focused sets directed towards particular biological families (e.g. kinases, ion channels); b) UCL-specific compounds (available only at UCL, synthesised in research labs on campus using chemistry developed at UCL)
- Confirmed chemical purity for several research projects, helped select follow-up analogues from screening hits and re-synthesised hit compounds when required.
- Ranked hit compounds using in silico profiling algorithms and hit scoring indices (Lipophilic Ligand Efficiency, Ligand Efficiency etc.). The group has use of MedChem Studio, an intuitive chemoinformatics platform for computational and medicinal chemists supporting lead identification and optimization, in silico ligand based design, and clustering/classifying of compound libraries.
- Used MOE to view crystal structures, carry out virtual screening and design and optimise hit compounds. We also work with a computational chemistry consultant (1 day per week) who carries out design, virtual screening and provides additional input to projects as necessary.
- Coordinated out-sourced hit profiling to build data packages that include additional DMPK and enzyme/receptor profiling data.
- Carried out in silico docking of hit compounds of publicly available crystal structures or homology models to help define future medicinal chemistry plans. The group uses MOE software to assist in all drug design evaluations.
- Carried out comprehensive competitor analyses through access to the Thomson Reuters Integrity database.
- Analysed competitor patents to advise on use patents, chemical novelty and future patenting strategies.