Pedro J Ballester

发表

Classical scoring functions for docking are unable to exploit large volumes of structural and interaction data

Kwong-Sak Leung, Jiangjun Peng, Gang Lu, 2019, Bioinform..

The impact of compound library size on the performance of scoring functions for structure-based virtual screening

Pedro J Ballester, Louison Fresnais, P. Ballester, 2020, bioRxiv.

The Impact of Protein Structure and Sequence Similarity on the Accuracy of Machine-Learning Scoring Functions for Binding Affinity Prediction

Kwong-Sak Leung, Jiangjun Peng, Hongjian Li, 2018, Biomolecules.

Predicting the Reliability of Drug-target Interaction Predictions with Maximum Coverage of Target Space

Antonio Peón, Stefan Naulaerts, Pedro J Ballester, 2017, Scientific Reports.

Building Machine-Learning Scoring Functions for Structure-Based Prediction of Intermolecular Binding Affinity.

Maciej Wójcikowski, Pawel Siedlecki, Pedro J Ballester, 2019, Methods in molecular biology.

Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening

Pedro J Ballester, Antoniya A. Aleksandrova, Qurrat Ul Ain, 2015, Wiley interdisciplinary reviews. Computational molecular science.

Improving AutoDock Vina Using Random Forest: The Growing Accuracy of Binding Affinity Prediction by the Effective Exploitation of Larger Data Sets

Kwong-Sak Leung, Hongjian Li, Man-Hon Wong, 2015, Molecular informatics.

Systematic assessment of multi-gene predictors of pan-cancer cell line sensitivity to drugs exploiting gene expression data

Pedro J Ballester, Linh Nguyen, Cuong C Dang, 2016, bioRxiv.

Machine Learning for Molecular Modelling in Drug Design

Pedro J Ballester, P. Ballester, 2019, Biomolecules.

MolTarPred: A web tool for comprehensive target prediction with reliability estimation

Kwong-Sak Leung, Hongjian Li, Gang Lu, 2019, Chemical biology & drug design.

Ultrafast shape recognition: evaluating a new ligand-based virtual screening technology.

Paul W Finn, Pedro J Ballester, W Graham Richards, 2009, Journal of molecular graphics & modelling.

Ligand-Based Virtual Screening for the Discovery of Inhibitors for Protein Arginine Deiminase Type 4 (PAD4)

Bimo Ario Tejo, Pedro J Ballester, A. Salleh, 2013 .

Ultrafast shape recognition: method and applications.

Pedro J Ballester, P. Ballester, 2011, Future medicinal chemistry.

Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases

Pedro J Ballester, W Graham Richards, Edith Sim, 2010, Journal of The Royal Society Interface.