Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models Among Competing Companies

06 November 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Article describing collaborative modeling between competitor companies by sharing single-task models and incorporating them into stacked multi-task Profile-QSAR models, without sharing chemical structures, activity data or biological targets. Data are ~20 million pIC50s from ~12,000 Novartis internal dose-response assays tested on a total of ~1.9 million compounds. They were divided into pseudo-companies based on the several companies that historically merged to form Novartis.

Keywords

model-sharing
stacked model
multitask model
collaborative model
MELLODDY
Profile-QSAR
pQSAR 2.0 activity predictions

Supplementary materials

Title
Description
Actions
Title
co-pqsar-sup
Description
Actions

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