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Machine Learning Small Molecule Properties in Drug Discovery

Machine Learning Small Molecule Properties in Drug Discovery

2 August 2023
Nikolai Schapin
Maciej Majewski
Alejandro Varela-Rial
C. Arroniz
Gianni De Fabritiis
ArXivPDFHTML

Papers citing "Machine Learning Small Molecule Properties in Drug Discovery"

2 / 2 papers shown
Title
PlayMolecule pKAce: Small Molecule Protonation through Equivariant
  Neural Networks
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks
Nikolai Schapin
Maciej Majewski
Mariona Torrens-Fontanals
Gianni De Fabritiis
19
1
0
15 Jul 2024
On Machine Learning Approaches for Protein-Ligand Binding Affinity
  Prediction
On Machine Learning Approaches for Protein-Ligand Binding Affinity Prediction
Nikolai Schapin
Carles Navarro
Albert Bou
Gianni De Fabritiis
AI4CE
25
0
0
15 Jul 2024
1