Now showing items 1-20 of 45

• A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria ﻿

(2018-04-11)
Abstract Background Nearly half of the world’s population (3.2 billion people) were at risk of malaria in 2015, and resistance to current therapies is a major concern. While ...
• Analysing Multitarget Activity Landscapes using Protein-Ligand Interaction Fingerprints: Interaction cliffs ﻿

(Journal of Chemical Information and Modeling 2015, 55 (2), pp 251–262 DOI: 10.1021/ci500721x, 2015-01-23)
Activity landscape modelling is mostly a descriptive technique that allows rationalizing continuous and discontinuous SARs, however the interpretation, especially of activity cliffs, is not straightforward. As the nature ...
• Analysing Multitarget Activity Landscapes using Protein-Ligand Interaction Fingerprints: Interaction cliffs ﻿

(American Chemical Society, 2015-01-23)
Activity landscape modelling is mostly a descriptive technique that allows rationalising continuous and discontinuous SARs. Nevertheless, the interpretation of some landscape features, especially of activity cliffs, is not ...
• Analysis of Iterative Screening with Stepwise Compound Selection Based on Novartis in-house HTS Data ﻿

(ACS Publications, 2016-02-16)
ABSTRACT With increased automation and larger compound collections, the development of high-throughput screening (HTS) started replacing previous approaches in drug discovery from around the 1980s onwards. However, even ...
• Annotating targets with pathways: extending approaches to mode of action analysis ﻿

(2013-03-22)
• 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 ...