Aditya Ranganath
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View article: SLAB: Simultaneous Labeling And Binding affinity prediction for protein-ligand structures
SLAB: Simultaneous Labeling And Binding affinity prediction for protein-ligand structures Open
Machine learning models are often used as scoring functions to predict the binding affinity of a protein-ligand complex. These models are trained with limited amounts of data with experimentally measured binding affinity values. A large nu…
View article: Symmetric Rank-One Quasi-Newton Methods for Deep Learning Using Cubic Regularization
Symmetric Rank-One Quasi-Newton Methods for Deep Learning Using Cubic Regularization Open
Stochastic gradient descent and other first-order variants, such as Adam and AdaGrad, are commonly used in the field of deep learning due to their computational efficiency and low-storage memory requirements. However, these methods do not …
View article: Protein-ligand binding affinity prediction using multi-instance learning with docking structures
Protein-ligand binding affinity prediction using multi-instance learning with docking structures Open
Introduction Recent advances in 3D structure-based deep learning approaches demonstrate improved accuracy in predicting protein-ligand binding affinity in drug discovery. These methods complement physics-based computational modeling such a…
View article: FAIR+Facilities+and+Instruments
FAIR+Facilities+and+Instruments Open
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