Polymer Informatics Solutions: Development and Deployment
Lead Research Organisation:
University of Liverpool
Department Name: Chemistry
Abstract
The use of chemoinformatics methods which enables the selection and molecular design of small discrete molecules for pharmaceutical and other fine chemical applications is established, and these methods have been applied with tremendous success in current research programmes showing their power to "make better decisions faster". A need exists to develop, test and apply analogous methods in other areas, especially polymers. The design of innovative product technologies using polymers is very attractive because of the very large numbers of compositional and structural variations accessible, and their favourable safety, environmental and cost profile. Consequently, Unilever have invested in the development of "polymer informatics" over the last few years. The methods have been applied to technology developments in Home Care with a number of the resulting polymer design selections nearing commercial exploitation. However, the main challenges facing polymer informatics, and distinguishing it from "standard" cheminformatics, arise from the additional need to deal adequately with the distributions and uncertainties in composition and topology. There is a need to establish a robust and compact format for storing the information which will then be used for "sub-structure", similarity searching and QSAR (Quantitative Structure Activity Relationships) operations, which are necessary for the selection and design of novel polymers with improved characteristics.
People |
ORCID iD |
Neil Berry (Primary Supervisor) | |
Charmaine Chu (Student) |
Studentship Projects
Project Reference | Relationship | Related To | Start | End | Student Name |
---|---|---|---|---|---|
EP/N509693/1 | 01/10/2016 | 30/09/2021 | |||
1795674 | Studentship | EP/N509693/1 | 01/10/2016 | 31/05/2021 | Charmaine Chu |
Description | Using an existing Ames mutagenicity database, models for predicting Ames mutagenicity with good accuracy were built. Pipeline pilot protocol for calculating the potential amphiphilicity of surfactant molecules was created. Using a surfactant CMC database and potential amphiphilicity calculator, QSARs comparable with published QSARs were built. Pipeline pilot protocol for visualisation of 3D pharmacophores of chemical library was created to allow viewing of the positions of the pharmacophores of a chemical library in 3D space. |
Exploitation Route | The potential amphiphilicity calculating protocol can be used to calculated potential amphiphilicity which can favour the development of detergents for industries e.g. project partner Unilever. The visualisation of 3D pharmacophore can be use in drug discover in academic and industry for finding molecules within a chemical library with favourable pharmacophore in certain areas of 3D space. |
Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Pharmaceuticals and Medical Biotechnology |
Description | Models for predicting Ames mutagenicity with good accuracy can be useful for drug development in identifying possible non-mutagenic compounds. Pipeline pilot protocol for calculating the potential amphiphilicity of surfactant molecules can be used to aid development of detergents. Pipeline pilot protocol for visualisation of 3D pharmacophores of chemical library can be useful for lead-based drug discovery |
First Year Of Impact | 2021 |
Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Pharmaceuticals and Medical Biotechnology |
Impact Types | Economic |
Title | Ames prediction |
Description | Using a published database, wanted to see if other well performing models can be created using a different range of descriptors or algorithms then the ones published with the database |
Type Of Material | Computer model/algorithm |
Year Produced | 2019 |
Provided To Others? | No |
Impact | Discovered duplicated in the original database and therefore curated it. Calculated models using the curated database but the result was poor. |
Title | CMC QSARs |
Description | CMC QSARs developed using the surfactant CMC database and the potential amphiphilicity calculator |
Type Of Material | Computer model/algorithm |
Year Produced | 2022 |
Provided To Others? | No |
Impact | CMC QSARs developed using the surfactant CMC database and the potential amphiphilicity calculator comparable with other published QSARs |
Title | Chemical functionality visualisation |
Description | Visualisation of the chemical functionalities of a chemical library as a whole |
Type Of Material | Data analysis technique |
Year Produced | 2022 |
Provided To Others? | No |
Impact | Visualisation of the chemical functionalities of a chemical library as a whole |
Title | Detergent QSAR |
Description | A selection of predictive models for the action of detergents using 2 datasets |
Type Of Material | Computer model/algorithm |
Year Produced | 2017 |
Provided To Others? | No |
Impact | confirmed that one dataset is too 'noisy' to obtain good models and analysed the models of the other dataset in attempt to work out mode of action |
Title | Potential amphiphilicity calculator |
Description | a Pipeline pilot protocol for calculating the potential amphiphilicity of a surfactant-like molecule |
Type Of Material | Data analysis technique |
Year Produced | 2022 |
Provided To Others? | No |
Impact | calculates the potential amphiphilicity of a surfactant-like molecule |
Title | Surfactant CMC |
Description | A database of surfactant CMC values, tracked back to the original paper to identify measuring methods etc where possible |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | No |
Impact | Allows construction of QSAR models for checking the action of built protocol |
Description | Unilever |
Organisation | Unilever |
Department | Unilever UK R&D Centre Port Sunlight |
Country | United Kingdom |
Sector | Private |
PI Contribution | build a range of QSAR models using the database Unilever provided, created protocol for calculating a novel descriptor of interest, constructed data library for surfactant CMCs |
Collaborator Contribution | Provided database for model construction, initial idea for novel descriptor, initial data list for surfactant CMCs |
Impact | Potential amphiphilicity calculation protocol Surfactant CMC database |
Start Year | 2016 |
Title | Potential Amphiphilicity |
Description | A protocol developed to calculate a novel descriptor, potential amphiphilicity |
Type Of Technology | Software |
Year Produced | 2018 |
Impact | Allow the calculation of potential amphiphilicity which can link with amphiphilicity for analysis and/or prediction of surfactant actions |
Description | MGMS Young modellers' Forum |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Postgraduate students |
Results and Impact | conference by MGMS on computer modelling, mainly focused on molecular graphics, aim to exchange information on works within this area that have been done in different Universities |
Year(s) Of Engagement Activity | 2016,2017,2019 |
Description | PGR symposium |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Postgraduate students |
Results and Impact | presentation of work done during PhD, mainly focusing on Ames project |
Year(s) Of Engagement Activity | 2021 |
Description | UK QSAR & Cheminformatics Group Autumn 2017 Meeting |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Postgraduate students |
Results and Impact | A conference attended to increase knowledge on researches that have been done/ongoing within the research area. A poster regarding work I've done was also presented there. |
Year(s) Of Engagement Activity | 2017 |
Description | Work presentation to Unilever |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Industry/Business |
Results and Impact | Presentation of potential amphiphilicity calculator for surfactants online for the cheminformatic related team in Unilever |
Year(s) Of Engagement Activity | 2021 |