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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

2,448

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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

327

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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

140

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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

1,276

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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

201

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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

541

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6 results in Activity cliffs in Keywords: Activity cliffs

Exposing the limitations of molecular machine learning with activity cliffs.

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

Towards exploring the activity landscape of peptide datasets using MAP4 fingerprint

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

Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques

6 results in Keywords: Activity cliffs