Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors

Ruben Buendia; Thierry Kogej; Ola Engkvist; Lars Carlsson; Henrik Linusson; Ulf Johansson; Paolo Toccaceli; Ernst Ahlberg

doi:10.1021/acs.jcim.8b00724

Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors

Ruben Buendia, Thierry Kogej, Ola Engkvist, Lars Carlsson, Henrik Linusson, Ulf Johansson, Paolo Toccaceli, Ernst Ahlberg

Department of Computer Science

Research output: Contribution to journal › Article › peer-review

Original language	English
Article number	3
Pages (from-to)	1230-1237
Number of pages	8
Journal	Journal of Chemical Information and Modeling
Volume	59
Early online date	6 Feb 2019
DOIs	https://doi.org/10.1021/acs.jcim.8b00724
Publication status	Published - 25 Mar 2019

Keywords

HTS, High Throughput Screening, Drug Discovery, Probabilistic Prediction

Access to Document

10.1021/acs.jcim.8b00724

Cite this

@article{86a0d7abe7e949ada57c2640d05db761,

title = "Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors",

keywords = "HTS, High Throughput Screening, Drug Discovery, Probabilistic Prediction",

author = "Ruben Buendia and Thierry Kogej and Ola Engkvist and Lars Carlsson and Henrik Linusson and Ulf Johansson and Paolo Toccaceli and Ernst Ahlberg",

year = "2019",

month = mar,

day = "25",

doi = "10.1021/acs.jcim.8b00724",

language = "English",

volume = "59",

pages = "1230--1237",

journal = "Journal of Chemical Information and Modeling",

issn = "1549-9596",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors

AU - Buendia, Ruben

AU - Kogej, Thierry

AU - Engkvist, Ola

AU - Carlsson, Lars

AU - Linusson, Henrik

AU - Johansson, Ulf

AU - Toccaceli, Paolo

AU - Ahlberg, Ernst

PY - 2019/3/25

Y1 - 2019/3/25

KW - HTS, High Throughput Screening, Drug Discovery, Probabilistic Prediction

U2 - 10.1021/acs.jcim.8b00724

DO - 10.1021/acs.jcim.8b00724

M3 - Article

SN - 1549-9596

VL - 59

SP - 1230

EP - 1237

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

M1 - 3

ER -