Machine learning methods in chemoinformatics

por Mitchell, John B O
Publicado 2014

Three machine learning models for the 2019 Solubility Challenge

por Mitchell, John B. O.
Publicado 2020

Can human experts predict solubility better than computers?

por Boobier, Samuel, Osbourn, Anne, Mitchell, John B. O.
Publicado 2017

Computational Insights into the Catalytic Mechanism of Is‐PETase: An Enzyme Capable of Degrading Poly(ethylene) Terephthalate

por Shrimpton‐Phoenix, Eugene, Mitchell, John B. O., Bühl, Michael
Publicado 2022

Predicting Phospholipidosis Using Machine Learning

por Lowe, Robert, Glen, Robert C., Mitchell, John B. O.
Publicado 2010

The Natural History of Biocatalytic Mechanisms

por Nath, Neetika, Mitchell, John B. O., Caetano-Anollés, Gustavo
Publicado 2014

One origin for metallo-β-lactamase activity, or two? An investigation assessing a diverse set of reconstructed ancestral sequences based on a sample of phylogenetic trees

por Alderson, Rosanna G., Barker, Daniel, Mitchell, John B. O.
Publicado 2014

The Parzen Window method: In terms of two vectors and one matrix()

por Mussa, Hamse Y., Mitchell, John B.O., Afzal, Avid M.
Publicado 2015

A note on utilising binary features as ligand descriptors

por Mussa, Hamse Y., Mitchell, John B. O., Glen, Robert C.
Publicado 2015

Enzyme mechanism prediction: a template matching problem on InterPro signature subspaces

por Mussa, Hamse Y., De Ferrari, Luna, Mitchell, John B. O.
Publicado 2015

Why do Sequence Signatures Predict Enzyme Mechanism? Homology versus Chemistry

por Beattie, Kirsten E., De Ferrari, Luna, Mitchell, John B. O.
Publicado 2015

A Bayesian network structure learning approach to identify genes associated with stress in spleens of chickens

por Videla Rodriguez, E. A., Mitchell, John B. O., Smith, V. Anne
Publicado 2022

Verifying the fully “Laplacianised” posterior Naïve Bayesian approach and more

por Mussa, Hamse Y, Marcus, David, Mitchell, John B O, Glen, Robert C
Publicado 2015

Quantitative Comparison of Catalytic Mechanisms and Overall Reactions in Convergently Evolved Enzymes: Implications for Classification of Enzyme Function

por Almonacid, Daniel E., Yera, Emmanuel R., Mitchell, John B. O., Babbitt, Patricia C.
Publicado 2010

Characterizing the complexity of enzymes on the basis of their mechanisms and structures with a bio-computational analysis

por Holliday, Gemma L, Fischer, Julia D, Mitchell, John B O, Thornton, Janet M
Publicado 2011

Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics

por Fowles, Daniel J., Palmer, David S., Guo, Rui, Price, Sarah L., Mitchell, John B. O.
Publicado 2021

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

por McDonagh, James L., Nath, Neetika, De Ferrari, Luna, van Mourik, Tanja, Mitchell, John B. O.
Publicado 2014

Drug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening Methodologies

por Nikolic, Katarina, Mavridis, Lazaros, Djikic, Teodora, Vucicevic, Jelica, Agbaba, Danica, Yelekci, Kemal, Mitchell, John B. O.
Publicado 2016

Practical application of a Bayesian network approach to poultry epigenetics and stress

por Videla Rodriguez, Emiliano A., Pértille, Fábio, Guerrero-Bosagna, Carlos, Mitchell, John B. O., Jensen, Per, Smith, V. Anne
Publicado 2022

Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

por Ballester, Pedro J., Mangold, Martina, Howard, Nigel I., Robinson, Richard L. Marchese, Abell, Chris, Blumberger, Jochen, Mitchell, John B. O.
Publicado 2012