Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
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README.md
Supplementary Data 1.xlsx
Supplementary Data 2.xlsx
Supplementary Data 3.xlsx
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Supplementary_Data_5.tgz

README.md

PredictingKinaseResistanceMutationsUsingFEP

This repository houses supplementary data files associated with the publication entitled, Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations by Kevin Hauser(1,a), Christopher Negron(1,b), Steven K. Albanese(2,3,c), Soumya Ray(1,d), Thomase Steinbrecher(4,e), Robert Abel(1,f), John D. Chodera(3,g), and Lingle Wang(1,h) in Nature Communications Biology and on BioRXiv at https://www.biorxiv.org/content/early/2018/04/02/239012.

Author affiliations: (1) Schrödinger, New York, NY 10036. (2) Gerstner Sloan Kettering Graduate School, Memorial Sloan Kettering Cancer Center, New York, NY 10065. (3) Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065. (4) Schrödinger, GmbH, Q7 23, 68161 Mannheim, Germany.

Author contact information: (a) kevin.e.hauser@gmail.com (b) christopher.negron@schrodinger.com (c) steven.albanese@choderlab.org (d) soumya.ray@stemetix.com (e) Thomas.Steinbrecher@schrodinger.com (f) robert.abel@schrodinger.com (g) john.chodera@choderalab.org (h) lingle.wang@schrodinger.com ##################### ############# ########

Description of Additional Supplementary Files:

File Name: Supplementary Data 1 (XLSX) Description: Data set for experimental cross-comparison.

File Name: Supplementary Data 2 (XLSX) Description: Data set to compare phosphorylated and non-phosphorylated binding (Davis et al.).

File Name: Supplementary Data 3 (XLSX) Description: Data set of free energies: experimental IC 50 s, Prime, and FEP+.

File Name: Supplementary_Data_4 (TGZ) Decription: Associated analysis protocols: Bootstrap, Bayesian analysis code.

File Name: Supplementary_Data_5 (TGZ) Description: Input files (structure files housing macromolecular model coordinates). ####################################################### ################################## ##################### ############# ########

HK.