Software

Our Surflex software packages are available to academic researchers for non-commercial purposes here. Commercial users may inquire about licensing terms via email request. Please note that all requests for Surflex may some time for a response. We process requests in batch, typically quarterly.

 

Data Sets

All interested parties are welcome to download benchmarking data as well. The benchmarking data files are listed below according to the paper in which results were presented. Note that the scripts for the benchmarks are not updated for minor version changes and require minor editing to specify the correct binary executable. Please also note that if an archive is not listed below for a particular paper, it may be a rare case where we have made use of proprietary data from a collaborator and are not free to release the data, or the data may be part of a benchmark maintained by another group, or the archive may be so large as to make web-hosting infeasible. Please inquire via email in such cases.

DUD-E+ (rev1) JCAMD 2019/2020 eSim and Surflex-Dock Benchmark

ForceGen JCAMD 2019 Conformer Generation Benchmark

Cleves/Jain JCAMD 2015 PINC Cross-Docking Data

Cleves/Jain JCAMD 2015 Polypharmacology Data

Yera/Cleves/Jain PSB 2014 Test Data

Jain JCAMD 2010 Test Data (QMOD2)

Langham/Jain JMedChem 2009 Test Data (QMOD)

Jain JCAMD 2009 Test Data (Protein Flexibility)

Pham/Jain JCAMD 2008 Test Data (Custom Scoring)

Cleves/Jain JCAMD 2008 Test Data (Inductive Bias)

Jain JCAMD 2008 Test Data (Docking Eval)

Jain JCAMD 2007 Test Data (Surflex-Dock 2.1)

Pham/Jain JMedChem 2006 Test Data (rev1)

Cleves/Jain JMedChem 2006 Test Data

JMedChem 2004 Test Data (rev1)

JMedChem 2003 Test Data