publications

2024

1. Patent: Methods and Systems for In-Silico and Empirical Screening

   Hossam Ashtawy, Devon Cayer, Andrew MacConnell, and 2 more authors

   May 2024

2023

1. Patent: Systems and Methods for Evaluating Absorption, Distribution, Metabolism, Excretion, Toxicity, and Potency of a Compound

   Hossam Ashtawy, and  others

   Mar 2023

2022

1. Uncertainty quantification for neural network based molecular property prediction

   Aryan Pedawi, Hossam Ashtawy, and Brandon Anderson

   In ACS Spring 2022 Meeting, Mar 2022

2021

1. Pretraining graph neural networks on ultra large chemical libraries to learn generalizable ADMET predictors

   Hossam Ashtawy, Brandon Anderson, Jon Sorenson, and 1 more author

   In ACS Fall 2021 Meeting, Mar 2021

2018

1. Descriptor Data Bank (DDB): A Cloud Platform for Multiperspective Modeling of Protein–Ligand Interactions

   Hossam M Ashtawy, and Nihar R Mahapatra

   Journal of chemical information and modeling, Mar 2018
2. Task-Specific Scoring Functions for Predicting Ligand Binding Poses and Affinity and for Screening Enrichment

   Hossam M Ashtawy, and Nihar R Mahapatra

   Journal of chemical information and modeling, Mar 2018

2015

1. Machine-learning scoring functions for identifying native poses of ligands docked to known and novel proteins

   Hossam M Ashtawy, and Nihar R Mahapatra

   BMC Bioinformatics, Mar 2015

2014

1. A Comparative Assessment of Predictive Accuracies of Conventional and Machine Learning Scoring Functions for Protein-Ligand Binding Affinity Prediction

   Hossam M Ashtawy, and Nihar R Mahapatra

   Computational Biology and Bioinformatics, IEEE/ACM Transactions on, Mar 2014
2. Ensemble Neural Networks Scoring Functions for Accurate Binding Affinity Prediction of Protein-Ligand Complexes

   Hossam M Ashtawy, and Nihar R Mahapatra

   In Pattern Recognition in Bioinformatics: 9th IAPR International Conference, PRIB 2014, Stockholm, Sweden, August 21-23, 2014. Proceedings, Mar 2014
3. Molecular Docking for Drug Discovery: Machine-Learning Approaches for Native Pose Prediction of Protein-Ligand Complexes

   Hossam M Ashtawy, and Nihar R Mahapatra

   In Computational Intelligence Methods for Bioinformatics and Biostatistics, Mar 2014

2013

1. Does Accurate Scoring of Ligands against Protein Targets Mean Accurate Ranking?

   Hossam M Ashtawy, and Nihar R Mahapatra

   In Proc. 9th International Symposium on Bioinformatics Research and Applications (ISBRA 2013), Mar 2013
2. ENN-Score: An ensemble neural networks scoring function for accurate binding affinity prediction of protein-ligand complexes

   Hossam M Ashtawy, and Nihar R Mahapatra

   In Proc. 9th International Symposium on Bioinformatics Research and Applications (ISBRA 2013), Mar 2013

2012

1. A comparative assessment of ranking powers of conventional and machine-learning-based scoring functions on diverse and homogeneous test sets

   Hossam M Ashtawy, and Nihar R Mahapatra

   In Proc. 10th Asia-Pacific Bioinformatics Conference (APBC 2012), Mar 2012
2. A Comparative Assessment of Ranking Accuracies of Conventional and Machine-Learning-Based Scoring Functions for Protein-Ligand Binding Affinity Prediction

   Hossam M Ashtawy, and Nihar R Mahapatra

   IEEE/ACM Transactions on Computational Biology and Bioinformatics (TCBB), Mar 2012

2011

1. A Comparative Assessment of Conventional and Machine-Learning-Based Scoring Functions in Predicting Binding Affinities of Protein-Ligand Complexes

   Hossam M Ashtawy, and Nihar R Mahapatra

   In Bioinformatics and Biomedicine (BIBM), 2011 IEEE International Conference on, Mar 2011