Now showing items 6-25 of 46

(2015-01)
• #### Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge ﻿

(Wiley, 2015-03-10)
The Centre for Molecular Informatics, formerly Unilever Centre for Molecular Science Informatics (UCMSI), at the University of Cambridge is a world-leading driving force in the field of cheminformatics. Since its opening ...
• #### Chemogenomics approaches to rationalising compound action of traditional Chinese and Ayurvedic medicines ﻿

(2013-03-22)
• #### Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases ﻿

(2017-12-30)
Abstract Compounds designed to display polypharmacology may have utility in treating complex diseases, where activity at multiple targets is required to produce a clinical effect. In particular, suitable ...
• #### Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases. ﻿

(BioMed Central, 2017-12-30)
Compounds designed to display polypharmacology may have utility in treating complex diseases, where activity at multiple targets is required to produce a clinical effect. In particular, suitable compounds may be useful in ...
• #### Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson’s disease: a comparison of 33 human and animal studies ﻿

(2017-03-23)
Abstract Background As the popularity of transcriptomic analysis has grown, the reported lack of concordance between different studies of the same condition has become a growing ...
• #### Connecting gene expression data from connectivity map and in silico target predictions for small molecule mechanism-of-action analysis ﻿

(Royal Society of Chemistry, 2014-09-16)
Integrating gene expression profiles with certain proteins can improve our understanding of the fundamental mechanisms in protein–ligand binding. This paper spotlights the integration of gene expression data and target ...
• #### Data-Driven Derivation of an "Informer Compound Set" for Improved Selection of Active Compounds in High-Throughput Screening. ﻿

(American Chemical Society, 2016-09-26)
Despite the usefulness of high-throughput screening (HTS) in drug discovery, for some systems, low assay throughput or high screening cost can prohibit the screening of large numbers of compounds. In such cases, iterative ...
• #### Experimental validation of in silico target predictions on synergistic protein targets ﻿

(2013-03-22)
• #### Extending In Silico Mechanism-of-Action Analysis by Annotating Targets with Pathways: Application to Cellular Cytotoxicity Readouts ﻿

(Future Science, 2014-12-18)
Background: An in silico Mechanism-of-Action (MoA) analysis protocol was developed, comprising molecule bioactivity profiling, annotation of predicted targets with pathways, and calculation of enrichment factors to highlight ...
• #### A fragment profiling approach to inhibitors of the orphan $\textit{M. tuberculosis}$ P450 CYP144A1 ﻿

Similarity in the ligand binding profile of two enzymes may provide insight for functional characterization and be of greater relevance to inhibitor development than sequence similarity or structural homology. Fragment ...

(2018-02)
• #### Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classes ﻿

(2016-2-18)
Traditional Chinese medicine (TCM) still needs more scientific rationale to be proven for it to be accepted further in the West. We are now in the position to propose computational hypotheses for the mode-of-actions (MOAs) ...
• #### Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classes ﻿

(Hindawi Publishing Corporation, 2016-02-09)
Traditional Chinese medicine (TCM) still needs more scientific rationale to be proven for it to be accepted further in the West. We are now in the position to propose computational hypotheses for the mode-of-actions (MOAs) ...
• #### Identification of Novel Class of Triazolo-Thiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity ﻿

(2017-03-31)
Abstract Background Expression and activity of heparanase, an endoglycosidase that cleaves heparan sulfate (HS) side chains of proteoglycans, is associated with progression ...
• #### Identification of the first surrogate agonists for the G protein-coupled receptor GPR132 ﻿

(Royal Society of Chemistry, 2015-05-12)
GPR132 is an orphan Class A G protein-coupled receptor. It has been proposed to be activated by protons and to regulate apoptosis, atherosclerosis and inflammation, but these results are still preliminary. In the current ...
• #### Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction ﻿

High-throughput screening, where thousands of molecules rapidly can be assessed for activity against a protein, has been the dominating approach in drug discovery for many years. However, these methods are costly and require ...
• #### Improving the Prediction of Organism-level Toxicity through Integration of Chemical, 2 Protein Target and Cytotoxicity qHTS Data ﻿

(Royal Society of Chemistry, 2016-03-03)
Prediction of compound toxicity is essential because covering the vast chemical space requiring safety assessment using traditional experimentally-based, resource-intensive techniques is impossible. However, such prediction ...
• #### In silico target prediction for elucidating the mode of action of herbicides including prospective validation. ﻿

(Elsevier, 2017-01)
The rapid emergence of pesticide resistance has given rise to a demand for herbicides with new mode of action (MoA). In the agrochemical sector, with the availability of experimental high throughput screening (HTS) data, ...
• #### In silico target prediction: identification of on- and off-targets for crop protection agents ﻿

(2013-03-22)