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6 results in Keywords: Activity cliffs

Theoretical and Computational Chemistry

Working Paper

Exposing the limitations of molecular machine learning with activity cliffs.

Derek van Tilborg, Alisa Alenicheva, Francesca Grisoni

Version 3 posted 30 August 2022

2,555

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Biological and Medicinal Chemistry

Working Paper

Towards exploring the activity landscape of peptide datasets using MAP4 fingerprint

Edgar López-López, Oscar Robles, Fabien Plisson, José L. Medina-Franco

Version 1 posted 04 April 2023

182

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Theoretical and Computational Chemistry

Working Paper

Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques

Mark Mackey, Timothy J. Cheeseright, Paolo Tosco

Version 1 posted 21 September 2020

572

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Theoretical and Computational Chemistry

Working Paper

Benchmarking molecular feature attribution methods with activity cliffs

José Jiménez Luna, Miha Skalic, Nils Weskamp

Version 1 posted 17 September 2021

1,342

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Theoretical and Computational Chemistry

Working Paper

ARKA: A framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data

Arkaprava Banerjee, Kunal Roy

Version 1 posted 29 March 2024

294

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Theoretical and Computational Chemistry

Working Paper

Sampling Chemical Space: Activity Cliffs, Extended Similarity, and ML Performance

Kenneth Lopez-Perez, Ramon Miranda-Quintana

Version 1 posted 17 January 2024

436

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6 results in Activity cliffs in Keywords: Activity cliffs

Exposing the limitations of molecular machine learning with activity cliffs.

Towards exploring the activity landscape of peptide datasets using MAP4 fingerprint

Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques

Benchmarking molecular feature attribution methods with activity cliffs

ARKA: A framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data

Sampling Chemical Space: Activity Cliffs, Extended Similarity, and ML Performance

6 results in Keywords: Activity cliffs