ArticleJournal of chemical information and modeling2014
OOMMPPAA: a tool to aid directed synthesis by the combined analysis of activity and structural data.
Article in Journal of chemical information and modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed, 9 citations in OpenAlex.
- Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications.Molecules (Basel, Switzerland) · 2021Review
- WONKA and OOMMPPAA: analysis of protein-ligand interaction data to direct structure-based drug design.Acta crystallographica. Section D, Structural biology · 2017Article
- WONKA: objective novel complex analysis for ensembles of protein-ligand structures.Journal of computer-aided molecular design · 2015Article
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Authors and funding
5 authors at 3 institutions in 1 country.
Funding
Abstract
There is an ever increasing resource in terms of both structural information and activity data for many protein targets. In this paper we describe OOMMPPAA, a novel computational tool designed to inform compound design by combining such data. OOMMPPAA uses 3D matched molecular pairs to generate 3D ligand conformations. It then identifies pharmacophoric transformations between pairs of compounds and associates them with their relevant activity changes. OOMMPPAA presents this data in an interactive application providing the user with a visual summary of important interaction regions in the context of the binding site. We present validation of the tool using openly available data for CDK2 and a GlaxoSmithKline data set for a SAM-dependent methyl-transferase. We demonstrate OOMMPPAA's application in optimizing both potency and cell permeability and use OOMMPPAA to highlight nuanced and cross-series SAR. OOMMPPAA is freely available to download at http://oommppaa.sgc.ox.ac.uk/OOMMPPAA/ .
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.