Table 2.
Top 10 submissions, based on Kendall’s τ, for each affinity ranking challenge. See Table 1 for details.
| Kendall’s τ | Software | Submitter/PI | Organization | Submission ID |
|---|---|---|---|---|
| BACE1 Stage 1 | ||||
| 0.38 | cactvs chemoinformatics toolkit v3.433/schrodinger suite 2018–1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 | B. Iorga/B. Iorga | Institut De Chimie Des Substances Naturelles, Cnrs, Gif-Sur-Yvette, France | h7uaj |
| 0.33 | cactvs chemoinformatics toolkit v3.433/schrodinger suite 2018–1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 | B. Iorga/B. Iorga | Institut De Chimie Des Substances Naturelles, Cnrs, Gif-Sur-Yvette, France | n3s8g |
| 0.28 | openbabel, multiconf-dock and pl-patchsurfer2 | W. Shin/D. Kihara | Purdue University, Department of Biological Science | bqw2m |
| 0.25 | python2.7, scikit-learn, rdkit | J. Shamsara/J. Shamsara | Mashhad Unicversity Of Medical Sciences, Mashhad, Iran | x073s |
| 0.23 | rdkit (2018.03.4), keras (2.2.2) | J. Yin/A. Shabani | Qulab Inc. | qbia3 |
| 0.22 | bcl v3.5, corina v4.1.0 | B. Brown/J. Meiler | Vanderbilt University | xik76 |
| 0.22 | lead finder 1808 | O. Stroganov/Biomoltech inc. | Biomoltech Inc. | e734r |
| 0.21 | bcl v3.5, corina v4.1.0 | B. Brown/J. Meiler | Vanderbilt University | y2fc4 |
| 0.21 | molsoft icm 3.8–7b | P. lam/M. Totrov | Molsoft, San Diego | 4h85h |
| 0.2 | deepscaffopt | T. Evangelidis/T. Evangelidis | Uochb & Ceitec | ep83d |
| BACE1 Stage 2 | ||||
| 0.39 | htmd1.13.8/rdkit2018.03.4/kdeep | A. Varela Rial/G. De Fabritiis | Acellera | z3uni |
| 0.38 | cactvs chemoinformatics toolkit v3.433/schrodinger suite 2018–1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 | B. Iorga/B. Iorga | Institut De Chimie Des Substances Naturelles, Cnrs, Gif-Sur-Yvette, France | urt76 |
| 0.33 | cactvs chemoinformatics toolkit v3.433/schrodinger suite 2018–1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 | B. Iorga/B. Iorga | Institut De Chimie Des Substances Naturelles, Cnrs, Gif-Sur-Yvette, France | x0qtn |
| 0.3 | ag/dg/tdl-bp/schrodinger | K. Gao; D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | tjny7 |
| 0.3 | smina/data-warrior4.7.2/pycharmce4.5/sklearn | B. Wang/H. NG | Kansas State University | rnbjh |
| 0.3 | rdkit/gnina/smina | P. Francoeur/D. Koes | University of Pittsburgh | jjbys |
| 0.29 | rosetta (pre-release version, git hash fc616bc278565f41a234093f1dee53b196432524)/corina classic, webserver version/openbabel-2.4.1/antechamber-17.3 | H. Park/Institute for Protein Design | University of Washington | wia0t |
| 0.28 | openbabel, multiconf-dock, and pl-patchsurfer2 | W. Shin/D. Kihara | Purdue University, Department of Biological Science | jscxd |
| 0.24 | ag/dg/tdl-bp/schrodinger | M. Wang; D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | jvbjy |
| 0.23 | ag/dg/tdl-bp/schrodinger | M. Wang; D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | 3iqgq |
| CatS | ||||
| 0.54 | deepscaffopt | T. Evangelidis/T. Evangelidis | Uochb & Ceitec | tdcvf |
| 0.54 | molsoft icm 3.8–7b | P. lam/M. Totrov | Molsoft, San Diego | x4svd |
| 0.53 | ag/dg/tdl-bp/schrodinger | D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | 0xvrb |
| 0.53 | ag/dg/tdl-bp/schrodinger | K. Gao; D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | 3c8nw |
| 0.52 | deepscaffopt | T. Evangelidis/T. Evangelidis | Uochb & Ceitec | 2v4fk |
| 0.52 | deepscaffopt | T. Evangelidis/T. Evangelidis | Uochb & Ceitec | be0m5 |
| 0.52 | ag/dg/tdl-bp/schrodinger | K. Gao; D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | qb2s2 |
| 0.48 | ag/dg/tdl-bp/schrodinger | D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | qi5ev |
| 0.48 | ag/dg/tdl-bp/schrodinger | M. Wang; D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | i0rbd |
| 0.48 | ag/dg/tdl-bp/schrodinger | D. Nguyen/W. Guo-Wei | Michigan State University, East Lansing, Mi | kohoc |