Applicability Domain for QSAR models: where theory meets reality

By Domenico Gadaleta, G. Mangiatordi, M. Catto, A. Carotti, O. Nicolotti. 2016

223 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Environmental Chemistry, Small Animals

View Paper: https://www.semanticscholar.org/paper/bf6f323f49112e1d4bf64606c8c7dfa801e8456d

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Kenneth Atz
2. Francesca Grisoni
3. Gisbert Schneider
4. Michael Moret
5. Roderick E. Hubbard
6. Markus Hartenfeller
7. José Jiménez-Luna

In Environmental Chemistry

1. Gisbert Schneider

Citations in the corpus

• Predicting into unknown space? Estimating the area of applicability of spatial prediction models (2020, unknown): “…in the field of chemical modelling (Quantitative Structure-Activity Relationship models (QSAR), see e.g. Mathea et al., 2016; Toplak et al., 2014; Gadaleta et al., 2016, where the concept is usually referred to as "domain of applicability") but they are only marginally addressed in the context…”
• Leveraging molecular structure and bioactivity with chemical language models for de novo drug design (2023, methodology): “Deeplearningmodelssufferfromadecreaseinperformancewhen applied to out-of-domain data 45 , a well-known issue in quantitative structure-activity relationship modeling 46,47 .”