20 Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany. stefan.kast@tu-dortmund.de.
21 Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom. kcb27@cam.ac.uk.
22 Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom.
23 Unilever Centre for Molecular Informatics, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK.
24 Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK.
25 Department of Chemistry, Bar-Ilan University, Ramat-Gan, 5290002, Israel.
26 Department of Chemistry, Bar-Ilan University, Ramat-Gan, 5290002, Israel. hsenderowitz@gmail.com.
27 Department of Pharmaceutical Chemistry, University of Marburg, Marburg, Germany. krotzky@uni-marburg.de.
28 Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise Straße 2+4, 14195, Berlin, Germany. robert.schulz8@fu-berlin.de.
29 Computer-Aided Drug Design, Institute of Pharmacy, Freie Universität Berlin, 14195, Berlin, Germany. robert.schulz8@fu-berlin.de.
30 Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise Straße 2+4, 14195, Berlin, Germany.
31 Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany. bietz@zbh.uni-hamburg.de.
32 Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany.
33 Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany.
34 Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany.
35 Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany.
36 Departement of Pharmaceutical Science, Mol. Design, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany.
37 Department of Pharmaceutical and Medicinal Chemistry, Eberhard Karls University Tuebingen, Tuebingen, Germany. frank.boeckler@uni-tuebingen.de.
38 Computer-Aided Drug Design, Institute of Pharmacy, Freie Universität Berlin, 14195, Berlin, Germany. m.bermudez@fu-berlin.de.
39 Mulliken Center for Theoretical Chemistry, University of Bonn, 53115, Bonn, Germany.
40 Mulliken Center for Theoretical Chemistry, University of Bonn, 53115, Bonn, Germany. holloczki@gmail.com.
41 Mulliken Center for Theoretical Chemistry, University of Bonn, 53115, Bonn, Germany. kirchner@thch.uni-bonn.de.
42 Boehringer Ingelheim Pharma GmbH & Co. KG, Lead Identification and Optimization Support, Birkendorfer Str. 65, 88397, Biberach a.d. Riss, Germany.
43 BioMed X Innovation Center, Im Neuenheimer Feld 583, 69120, Heidelberg, Germany. volkamer@bio.mx.
44 BioMed X Innovation Center, Im Neuenheimer Feld 583, 69120, Heidelberg, Germany.
45 Merck KGaA, Merck Serono, Global Computational Chemistry, Frankfurter Str. 250, 64293, Darmstadt, Germany.
46 BioMed X Innovation Center, Im Neuenheimer Feld 583, 69120, Heidelberg, Germany. fulle@bio.mx.
47 Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany.
48 Department of Chemistry and Institute of Structural and Molecular Biology, University College London, London, WC1E 6BT, United Kingdom.
49 Centre for Molecular Design, School of Pharmacy and Biomedical Sciences, University of Portsmouth, St Michael's Building, White Swan Road, Portsmouth, PO1 2DT, United Kingdom.
50 Centre d'Etudes et de Recherche sur le Médicament de Normandie, UPRES EA 4258 - FR CNRS 3038 INC3M, Boulevard Becquerel, 14032, CAEN Cedex, France.
51 Department of Chemistry and Pharmacy, Computer Chemistry Center, FAU Erlangen-Nürnberg, Naegelsbachstr. 25, 91052, Erlangen, Germany.
52 Bioinformatics, Institute for Biochemistry, FAU Erlangen-Nürnberg, Fahrstr. 17, 91054, Erlangen, Germany. Achim.Sandmann@fau.de.
53 Central Institute for Scientific Computing (ZISC), FAU-Erlangen-Nürnberg, Martensstr. 5a, 91058, Erlangen, Germany.
54 Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany. patrick.kibies@tu-dortmund.de.
55 Physikalische Chemie III, TU Dortmund, 44227, Dortmund, Germany.
56 Chemische Biologie, TU Dortmund, 44227, Dortmund, Germany.
57 Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany. frank.boeckler@uni-tuebingen.de.
58 Center for Bioinformatics Tuebingen (ZBIT), Eberhard Karls University Tuebingen, Tuebingen, Germany. frank.boeckler@uni-tuebingen.de.
59 School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. jwe1@soton.ac.uk.
60 School of Mechanical Engineering, Imperial College London, London, SW1 2AZ, UK.
61 School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK. G.A.Ross@soton.ac.uk.
62 Swiss Federal Institute of Technology (ETH), Institute of Pharmaceutical Sciences, 8093, Zürich, Switzerland. arndt.finkelmann@pharma.ethz.ch.
63 Bayer Pharma AG, Global Drug Discovery, 42096, Wuppertal, Germany.
64 Swiss Federal Institute of Technology (ETH), Institute of Pharmaceutical Sciences, 8093, Zürich, Switzerland.
65 Institute for Theoretical Chemistry, Ulm University, 89081, Ulm, Germany.
66 Helmholtz Institute Ulm, Karlsruhe Institute of Technology, 89081, Ulm, Germany.
67 Institute for Theoretical Chemistry, Ulm University, 89081, Ulm, Germany. martin.korth@uni-ulm.de.
68 Department of Chemistry, University of Buea, Buea, South West Region, Cameroon. ntiekfidele@gmail.com.
69 Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany. ntiekfidele@gmail.com.
70 Department of Chemistry, Chemical and Bioactivity Information Centre, University of Buea, Buea, South West Region, Cameroon. ntiekfidele@gmail.com.
71 Institut für Pharmazeutische Wissenschaften, Universität Freiburg, 79104, Freiburg, Germany.
72 Institut für Pharmazie, Martin-Luther University of Halle-Wittenberg, Halle, 06120, Germany.
73 Institute of Pharmacy, University of Halle, 06120, Halle (Saale), Germany.
74 Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle-Wittenberg, Germany.
75 Department of Chemistry, University of Douala, Douala, Littoral Region, Cameroon.
76 Department of Chemistry, Chemical and Bioactivity Information Centre, University of Buea, Buea, South West Region, Cameroon.
77 Chemical and Bioactivity Information Centre, Department of Chemistry, University of Buea, Buea, South West Region, Cameroon. ntiekfidele@gmail.com.
78 Chemical Bioactivity Information Centre, Heather Lea, Bland Hill, Norwood, Harrogate, HG3 1TE, UK.
79 Faculty of Science, J. E. Purkinje University in Usti nad Labem, Ústí nad Labem, 400 96, Czech Republic. Jiri.Barilla@ujep.cz.
80 Institute of Physics, Academy of Sciences of the Czech Republic, Praha, 182 21, Czech Republic.
81 Faculty of Science, J. E. Purkinje University in Usti nad Labem, Ústí nad Labem, 400 96, Czech Republic.
82 Frumkin Institute of Physical Chemistry and Electrochemistry RAS, Moscow, 119071, Russia. nkireeva@gmail.com.
83 Moscow Institute of Physics and Technology, Dolgoprudny, Russia, 141700, Russia. nkireeva@gmail.com.
84 Frumkin Institute of Physical Chemistry and Electrochemistry RAS, Moscow, 119071, Russia.
85 Moscow Institute of Physics and Technology, Dolgoprudny, Russia, 141700, Russia.
86 Kurnakov Institute of General and Inorganic Chemistry, Moscow, 119071, Russia.
87 University of Hamburg, Center for Bioinformatics, Hamburg, 20146, Germany.
88 University of Hamburg, Center for Bioinformatics, Hamburg, 20146, Germany. kirchmair@zbh.uni-hamburg.de.
89 Institute of Pharmaceutical Chemistry, Goethe University, Frankfurt, 60438, Germany. Proschak@pharmchem.uni-frankfurt.de.
90 Institute of Pharmaceutical Chemistry, Goethe University, Frankfurt, 60438, Germany.
93 Faculty of Chemistry, University of Applied Sciences Niederrhein, Krefeld, 47798, Germany. grenner87@gmail.com.
94 Instrumental Analytical Chemistry, University of Duisburg-Essen, Essen, 45141, Germany.
95 Faculty of Chemistry, University of Applied Sciences Niederrhein, Krefeld, 47798, Germany.
96 Shimadzu Europa GmbH, Duisburg, 47269, Germany.
97 CARAT GmbH, Bocholt, 46395, Germany.
98 Lead Discovery Center GmbH, Otto-Hahn-Straße 15, 44227, Dortmund, Germany. kalliokoski@lead-discovery.de.
99 Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC, 27695, USA. dfourch@ncsu.edu.
100 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Science, University of Nigeria, Nsukka, 410001, Nigeria.
101 Department of Pharmaceutics, Faculty of Pharmaceutical Science, University of Nigeria, Nsukka, 410001, Nigeria.
102 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Science, University of Nigeria, Nsukka, 410001, Nigeria. nwodong@hotmail.com.
105 Department of Chemistry and Chemical Biology, TU Dortmund, Dortmund, Germany. hitesh.patel@tu-dortmund.de.
106 Department of Chemistry and Chemical Biology, TU Dortmund, Dortmund, Germany.
107 Department of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Str. 6, 44227, Dortmund, Germany.
108 Worldwide Medicinal Chemistry, Pfizer Neusentis, The Portway Building, Granta Park, Great Abington, Cambridge, Cb21 6GS, United Kingdom.
109 Department of Biochemistry, University of Chemistry and Technology, Prague, Technická 3, Prague 6, 166 28, Czech Republic.
110 Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom. ab454@cam.ac.uk.
111 Unilever Centre for Molecular Informatics, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK. ab454@cam.ac.uk.
112 Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK. ab454@cam.ac.uk.
113 Department of Biochemistry, University of Chemistry and Technology, Prague, Technická 3, Prague 6, 166 28, Czech Republic. spiwokv@vscht.cz.
114 Discovery Sciences, AstraZeneca R&D Cambridge, Cambridge Science Park, UK.
115 Discovery Sciences, AstraZeneca R&D Alderley Park, Alderley Park, UK.
116 Discovery Sciences, AstraZeneca R&D, Boston, MA, USA.
117 Chemistry Innovation Centre, AstraZeneca R&D, Mölndal, Sweden.
118 Institute of Pharmacology Polish Academy of Sciences, Krakow, 31-343, Poland. warszyc@if-pan.krakow.pl.
119 Faculty of Mathematics and Computer Science Jagiellonian University, Krakow, 30-348, Poland.
120 Institute of Pharmacology Polish Academy of Sciences, Krakow, 31-343, Poland.
121 Medway School of Pharmacy, Universities of Kent and Greenwich, Kent, ME4 4TB, UK.
122 School of Computing, University of Kent, Canterbury, Kent, CT2 7NF, UK.
123 Institute of Pharmacology Polish Academy of Sciences, Krakow, 31-343, Poland. t.ghafourian@kent.ac.uk.
124 Georg Thieme Verlag KG, Stuttgart, 70469, Germany.
126 Institut für Pharmazie, Freie Universität Berlin, 14195, Berlin, Deutschland. alexandra.nass@fu-berlin.de.
127 Department of Medicinal Chemistry, Institute of Pharmacology Polish Academy of Sciences, 12 Smetna Street, 31-343, Cracow, Poland. kurczab@if-pan.krakow.pl.
128 Department of Medicinal Chemistry, Institute of Pharmacology Polish Academy of Sciences, 12 Smetna Street, 31-343, Cracow, Poland.
129 Departement of Pharmaceutical Science, Mol. Design, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany. andreas.lange@uni-tuebingen.de.
130 Departement of Pharmaceutical Science, Medicinal Chemistry, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany.
131 Interfaculty Institute of Biochemistry, Eberhard Karls University Tuebingen, Hoppe-Seyler-Str. 4, 72076, Tuebingen, Germany.
132 Departement of Pharmaceutical Analysis and Bioanalysis, Eberhard Karls University Tuebingen, Auf der Morgenstelle 8, 72076, Tuebingen, Germany.
133 Department of Pharmaceutical Chemistry, Division of Drug Design and Medicinal Chemistry, Pharmacoinformatics Research Group, University of Vienna, Althanstraße 14, 1090, Vienna, Austria. barbara.zdrazil@univie.ac.at.
134 Department of Pharmaceutical Chemistry, Division of Drug Design and Medicinal Chemistry, Pharmacoinformatics Research Group, University of Vienna, Althanstraße 14, 1090, Vienna, Austria.
161 Department of Chemistry and Chemical Biology, TU Dortmund University, Otto-Hahn-Str. 6, 44227, Dortmund, Germany. jette.pretzel@tu-dortmund.de.
162 Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle-Wittenberg, Germany. zayan.alhalabi@pharmazie.uni-halle.de.
163 Simulations Plus, Inc., Lancaster, CA, 93534, USA. robert@simulations-plus.com.
164 Simulations Plus, Inc., Lancaster, CA, 93534, USA.
165 Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S.A.S. Nagar, Punjab, 160 062, India.
166 Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector-67, S.A.S. Nagar, Punjab, 160 062, India. prabhagarg@niper.ac.in.
167 AKos GmbH, Steinen, Germany.
168 Bioinformatics, Institute for Biochemistry, FAU Erlangen-Nürnberg, Fahrstr. 17, 91054, Erlangen, Germany.
170 Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, NY, 10036, USA.
171 Department of Chemistry, Columbia University, 3000 Broadway, New York, NY, 10027, USA.
172 Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS) gGmbH, Heidelberg, Germany. ina.poehner@h-its.org.
173 Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS) gGmbH, Heidelberg, Germany.
174 ZMBH-DKFZ Alliance, Center for Molecular Biology, Heidelberg University, Heidelberg, Germany.
175 Center for Bioinformatics, University of Hamburg, Hamburg, Germany.
176 Center for Bioinformatics, University of Hamburg, Hamburg, Germany. rarey@zbh.uni-hamburg.de.
177 Fraunhofer Institute for Cell Therapy and Immunology, Department of Drug Design and Target Validation (IZI-MWT), 06120, Halle (Saale), Germany. christian.jaeger@izi.fraunhofer.de.
178 Fraunhofer Institute for Cell Therapy and Immunology, Department of Drug Design and Target Validation (IZI-MWT), 06120, Halle (Saale), Germany.
179 QuantumBio Inc, 2790 West College Avenue, Suite 900, State College, PA, 16801, USA.
182 The Cambridge Crystallographic Data Centre, Cambridge, UK.
183 Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany. mittal@mpi-muelheim.mpg.de.
184 University of São Paulo, Av. do Café S/N, Ribeirão Preto, Brazil.
185 Institute of Pharmaceutical Biology and Phytochemistry, University of Muenster, Correnstraße 48, 48149, Muenster, Germany. nogueira@uni-muenster.de.