69
Madasu et al. 2024
Institution / Organisation
Baylor College of Medicine, Houston, Texas 77030, USA
Library size
54 individual libraries cumulatively containing 4.42 billion compounds
Structure
Target (Potency)
EPHA2 (Ki; IC50 cell based):
1 = 4.0 nM; 460.7 nM
2 = 0.13 nM; 8.0 nM
EPHA4 (Ki; IC50 cell based):
1 = 0.81 nM; 39.6 nM
2 = 0.38 nM; 2.3 nM
1 = 4.0 nM; 460.7 nM
2 = 0.13 nM; 8.0 nM
EPHA4 (Ki; IC50 cell based):
1 = 0.81 nM; 39.6 nM
2 = 0.38 nM; 2.3 nM
68
Han et al. 2024
Institution / Organisation
WuXi AppTec (Shanghai) Co., Ltd., 240 Hedan Road, Shanghai 200131, China
WuXi AppTec, 22 Strathmore Road, Natick, MA 01760, USA
WuXi AppTec, 22 Strathmore Road, Natick, MA 01760, USA
Library size
N/A
Structure
Target (Potency)
HO-1 KD (SPR)
1 = 141 nM
1 = 141 nM
67
Hartman et al. 2024
Institution / Organisation
BioAge Labs, CA 94804, USA
HitGen Inc., Sichuan 610000, China
WuXi AppTec, MA 01760, USA
Wellcome-Wolfson Institute for Experimental Medicine, Queen's University Belfast, UK
Institute of Structural Biology, University of Bonn, 53127, Bonn, Germany
HitGen Inc., Sichuan 610000, China
WuXi AppTec, MA 01760, USA
Wellcome-Wolfson Institute for Experimental Medicine, Queen's University Belfast, UK
Institute of Structural Biology, University of Bonn, 53127, Bonn, Germany
Library size
Selected from 98.8 million compound library (Multiple library selection, total >500 billion members).
Structure
Target (Potency)
NLRP3 IC50:
1 = 25 nM
2 = 33 nM
1 = 25 nM
2 = 33 nM
66
Jimmidi et al. 2023
Institution / Organisation
Baylor College of Medicine, Houston, Texas 77030, USA
Library size
55 individual libraries totaling ca. 4 billion members
Structure
Target (Potency)
Mpro
Ki:
1 = 12nM
2 = 5nM
3 = 3nM
IC50 (viral replication):
2 = 2.88µM
3 = 2.39µM
Ki:
1 = 12nM
2 = 5nM
3 = 3nM
IC50 (viral replication):
2 = 2.88µM
3 = 2.39µM
65
Oehler et al. 2023
Institution / Organisation
Philochem AG, Switzerland.
Swiss Federal Institute of Technology (ETH Zurich), Zurich, Switzerland.
Swiss Federal Institute of Technology (ETH Zurich), Zurich, Switzerland.
Library size
3,735,936 members
Structure
Target (Potency)
Compound 1: CAIX fluorescence polarization KD = 16 ± 2 nM
Compound 2: PSMA fluorescence polarization KD = 48 ± 8 nM
Compound 3: NSP14 fluorescence polarization KD = 25±3 nM
Compound 2: PSMA fluorescence polarization KD = 48 ± 8 nM
Compound 3: NSP14 fluorescence polarization KD = 25±3 nM
64
Cui et al. 2023
Institution / Organisation
B CUBE, Center for Molecular Bioengineering, TUD, Dresden, Germany
DyNAbind GmbH, Dresden, Germany
Research Institute of Intelligent Computing, Zhejiang Lab, Hangzhou, China
DyNAbind GmbH, Dresden, Germany
Research Institute of Intelligent Computing, Zhejiang Lab, Hangzhou, China
Library size
ca. 24 Million (883x30x890)
Cui et al. 2023
Cui et al. 2023
Structure
Target (Potency)
MMP-2 IC50 10.0±4.3 µM
MMP-9 IC50 14.8±5.2 µM
MMP-9 IC50 14.8±5.2 µM
63
Modukuri et al. 2023
Institution / Organisation
Center for Drug Discovery, Baylor College of Medicine, Texas 77030, US
Library size
Multiple libraries, cumulative 4.17 billion compounds
Structure
Target (Potency)
BMPR2
IC50:
1 = 1.8 nM
2 = 1.6 nM
3 = 1.2 nM
4 = 2.8 nM
IC50:
1 = 1.8 nM
2 = 1.6 nM
3 = 1.2 nM
4 = 2.8 nM
62
Modukuri et al. 2022
Institution / Organisation
Baylor College of Medicine, Houston, TX USA
Library size
>4.5 billion (50 library pool)
Structure
Target (Potency)
BRDT-BD1 bromodomain (BD1 selective)
1 = 2 IC50 (AlphaScreen) = 2.1 nM
1 = 2 IC50 (AlphaScreen) = 2.1 nM
61
Benhamou et al. 2022
Institution / Organisation
The Scripps Research Institute,
University of California - Irvine, CA, USA
University of California - Irvine, CA, USA
Library size
73,728 DNA-tagged compounds x 4,096 RNA-targets
Structure
Target (Potency)
pri-miR-27a
Kd (microscale thermophoresis) = 90±20nM
Kd (competitive binding) = 40±30nM
IC50 (expression inhibition) = ca. 1μM
Kd (microscale thermophoresis) = 90±20nM
Kd (competitive binding) = 40±30nM
IC50 (expression inhibition) = ca. 1μM
60
Chamakuri et al. 2021
Institution / Organisation
Baylor College of Medicine, TX, USA
Library size
4 billion (55 library pool)
Structure
Target (Potency)
SARS-CoV-2 Mpro
Ki (protease inibition) = 20 nM (1), 45 nM (2), 37 nM (3)
Ki (protease inibition) = 20 nM (1), 45 nM (2), 37 nM (3)
59
Zhou et al. 2021
Institution / Organisation
University of Hong Kong, China
Library size
10'000
Structure
Target (Potency)
Sirtuin and BRD4
IC50 SIRT2 = 7.1 μM (1);
IC50 BRD4 (BD2) = 30.2 μM (2);
IC50 SIRT2 = 7.1 μM (1);
IC50 BRD4 (BD2) = 30.2 μM (2);
58
Daguer et al. 2021
Institution / Organisation
NCCR Chemical Biology, University of Geneva, Switzerland
Library size
250'000
Structure
Target (Potency)
Bcl-XL /Bcl-2 KD= 96 nM and 21 nM respectively (SPR)
57
Liang et al. 2021
Institution / Organisation
Northwest University,
Xi’an, China
Xi’an, China
Library size
32'000
Structure
Target (Potency)
AT1R: IC50 = 19.6nM(competitive assay)
56
Favalli et al. 2021
Institution / Organisation
ETH Zurich, Switzerland
Philochem AG, Switzerland
Scripps Research Institute, CA, USA
University and University Hospital of Zurich, Switzerland
University of Oxford, UK
Philochem AG, Switzerland
Scripps Research Institute, CA, USA
University and University Hospital of Zurich, Switzerland
University of Oxford, UK
Library size
670'752
Structure
Target (Potency)
CAIX: KD = 8.8±0.3nM and 7.2±0.3nM (respectively; fluorescence polarisation)
55
Veerman et al. 2021
Institution / Organisation
Department of Medicinal Chemistry Mercachem BV, The Netherlands
X-Chem, Inc., USA
AnavoTherapeutics, The Netherlands
Bridge Medicines LLC, USA
HiberCell Inc., USA
Civetta Therapeutics, USA
Wilmington, USA
X-Chem, Inc., USA
AnavoTherapeutics, The Netherlands
Bridge Medicines LLC, USA
HiberCell Inc., USA
Civetta Therapeutics, USA
Wilmington, USA
Library size
undisclosed
(21-library pool)
(21-library pool)
Structure
Target (Potency)
TAK1: IC50 = 2 nM
54
Petersen et al. 2021
Institution / Organisation
Vipergen ApS, Denmark
Library size
194-million
Structure
Target (Potency)
various targets
p38α: IC50 = 7 nM (cellular assay; Kd = 2.5 nM previously identified as VPC00628)
p38α: IC50 = 7 nM (cellular assay; Kd = 2.5 nM previously identified as VPC00628)
53
Huang et al. 2020
Institution / Organisation
University of Hong Kong, China
Chongqing University, China
School of Pharmacy, Second Military Medical University, Shanghai, China
Chongqing University, China
School of Pharmacy, Second Military Medical University, Shanghai, China
Library size
>30-million
Structure
Target (Potency)
KD as good as:
FR(folate receptor): 58nM
EGFR: 12µM
(fluorescence polarization)
FR(folate receptor): 58nM
EGFR: 12µM
(fluorescence polarization)
52
Bassi et al. 2020
Institution / Organisation
Swiss Federal Institute of Technology (ETH Zürich), Switzerland
University of Zürich, Switzerland
Department of Chemistry-University of Oxford, UK
Scripps Research InstituteDepartment of Molecular Medicine, CA, USA
University of Zürich, Switzerland
Department of Chemistry-University of Oxford, UK
Scripps Research InstituteDepartment of Molecular Medicine, CA, USA
Library size
366'600
Structure
Target (Potency)
KD as good as: 270nM, 700nM and 3.6 µM for FAN1, AASS and PI3K respectively (ELISA "on-DNA")
51
Catalano et al. 2020
Institution / Organisation
Swiss Federal Institute of Technology (ETH Zürich) Switzerland
Department of Chemistry-University of Oxford, UK
Philochem AG, Switzerland
Department of Chemistry-University of Oxford, UK
Philochem AG, Switzerland
Library size
787x424-members
Structure
Target (Potency)
CREBBP 1-2 = KD (on-oligo) = 860nM (by fluorescence polarization)
50
Dawadi et al. 2020
Institution / Organisation
Baylor College of Medicine, TX, USA
Library size
9.8-million
Structure
Target (Potency)
Thrombin
1 (argatroban) = Ki = 9 nM
2 = Ki = 1 nM
1 (argatroban) = Ki = 9 nM
2 = Ki = 1 nM
49
Cuozzo et al. 2020
Institution / Organisation
X-Chem Pharmaceuticals, MA, USA
Library size
225-million
Structure
Target (Potency)
Autotaxin 1 (X-165) =
12nM, Ki autotaxin LPC enzymatic assay.
14nM, IC50 human plasma LC-MS/MS based autotaxin assays.
12nM, Ki autotaxin LPC enzymatic assay.
14nM, IC50 human plasma LC-MS/MS based autotaxin assays.
48
Kunig et al. 2020
Institution / Organisation
TU Dortmund University, Germany
Library size
8'112
Structure
Target (Potency)
TEAD-YAP PPI 1 = IC50 = 6.75± 1.74µM
47
Taylor et al. 2020
Institution / Organisation
Baylor College of Medicine, Texas - USA
Library size
ca. 167-million
Structure
Target (Potency)
OXA-48 1 = Ki = 0.53± 0.08 µM; 2 = Ki = 0.24± 0.04 µM
46
Valastyan et al. 2020
Institution / Organisation
Princeton University, NJ, USA.
Howard Hughes Medical Institute, MD, USA.
Macroceutics Incorporated, NJ, USA (now HotSpot Therapeutics).
Howard Hughes Medical Institute, MD, USA.
Macroceutics Incorporated, NJ, USA (now HotSpot Therapeutics).
Library size
pool ca. 550-million
Structure
Target (Potency)
PqsE 1 = Ki = 5.6± 1.0 µM
45
Shin et al. 2019
Institution / Organisation
Pohang University of Science and Technology (POSTECH) - South Korea
Library size
ca. 11-million
Structure
Target (Potency)
Skp2-Skp1 complex KD = 7.51 µM (fluorescent anisotropy assay)
44
Li et al. 2019
Institution / Organisation
Baylor College of Medicine, Texas - USA
Library size
ca. 81-million
Structure
Target (Potency)
sEH Ki app= 9 ± 2 nM (fluorescent kinetic assay)
43
Litovchick et al. 2019
Institution / Organisation
X‐Chem Pharmaceuticals, MA - USA
Arrakis Therapeutics, MA - USA
Arrakis Therapeutics, MA - USA
Library size
ca. 120-billion
Structure
Target (Potency)
c-Myc promoter DNA G‐quartets (SPR KD): 1 = 308 nM, 2 = 59 nM (c‐Myc G4 1234 loop)
42
Cochrane et al. 2019
Institution / Organisation
Department of Chemistry The Scripps Research Institute, Florida - USA
Roche Pharma Research and Early Development (pRED) Roche Innovation Center, Switzerland
Roche Pharma Research and Early Development (pRED) Roche Innovation Center, Switzerland
Library size
67.100
Structure
Target (Potency)
ATX (IC50 µM): 1=3.5 ± 0.7,2=8 ± 2,3=8 ± 1, 4=10 ± 2,5=5 ± 3
41
Yuen et al. 2019
Institution / Organisation
Department of Medicinal Chemistry, University of Utah, US
Department of Biosciences & Nutrition, Karolinska Institutet, Sweden
Department of Pharmaceutical Sciences, ETH Zürich, Switzerland
UNC Eshelman School of Pharmacy, University of
North Carolina, US
Department of Internal Medicine, University of Utah, US
Department of Biosciences & Nutrition, Karolinska Institutet, Sweden
Department of Pharmaceutical Sciences, ETH Zürich, Switzerland
UNC Eshelman School of Pharmacy, University of
North Carolina, US
Department of Internal Medicine, University of Utah, US
Library size
58.302
Structure
Target (Potency)
PARP1 (IC50): 1-2 180 nM; 1-3 190 nM; 1 82 nM
PARP2 (IC50): 1-2 35 nM; 1 21 nM
SIRT6 (IC50): 4 6.7 µM
PARP2 (IC50): 1-2 35 nM; 1 21 nM
SIRT6 (IC50): 4 6.7 µM
40
Zhou et al. 2018
Institution / Organisation
Peking University Shenzhen Graduate School, Shenzhen, China
The University of Hong Kong, Hong Kong
The Hong Kong University of Science and Technology, Hong Kong
Southern University of Science and Technology,Shenzhen, China
The University of Hong Kong, Hong Kong
The Hong Kong University of Science and Technology, Hong Kong
Southern University of Science and Technology,Shenzhen, China
Library size
10.000
Structure
Target (Potency)
SIRT3
IC50= 4.5 and 36.9 µM respectively (desipramine moiety circled in red)
IC50= 4.5 and 36.9 µM respectively (desipramine moiety circled in red)
39
Seungkirl et al. 2018
Institution / Organisation
Duke University Medical Center Durham, North Carolina
Nuevolution A/S, Copenhagen, Denmark
Department of MedChem Changzhou University, Changzhou, China
Nuevolution A/S, Copenhagen, Denmark
Department of MedChem Changzhou University, Changzhou, China
Library size
4 x ca.100 million each
Structure
Target (Potency)
Beta-2 adrenergic PAM
KD= 5.2 ± 0.5 μM in ITC
KD= 5.2 ± 0.5 μM in ITC
38
Usanov et al. 2018
Institution / Organisation
Harvard University, USA
Broad Institute of MIT and Harvard, USA
Broad Institute of MIT and Harvard, USA
Library size
256.000
Structure
Target (Potency)
insulin-degrading enzyme (IDE) inhibition:
1: IC50 = 50nM
2: IC50 = 40nM
1: IC50 = 50nM
2: IC50 = 40nM
37
Li et al. 2018
Institution / Organisation
ETH Zürich
Philochem AG
Chongqing University
Philochem AG
Chongqing University
Library size
> 35 million
Structure
Target (Potency)
various target proteins (e.g., CaM, TNF, AGP, PSA).
KD low μM range
KD low μM range
36
Brown et al. 2018
Institution / Organisation
X-Chem Pharmaceuticals, US
Heptares Therapeutics Ltd., UK.
AstraZeneca R&D, US/Sweden.
NIBR Novartis US/Switzerland
EPFL, Switzerland
Morphic Therapeutic, US
Entasis Therapeutics, US
Heptares Therapeutics Ltd., UK.
AstraZeneca R&D, US/Sweden.
NIBR Novartis US/Switzerland
EPFL, Switzerland
Morphic Therapeutic, US
Entasis Therapeutics, US
Library size
>100 billion
Structure
Target (Potency)
PAR2
1 antagonist IP1 IC50 23nM
2 agonist IP1 EC50 230nM
1 antagonist IP1 IC50 23nM
2 agonist IP1 EC50 230nM
35
Zhu et al. 2018
Institution / Organisation
GSK
Library size
2.4e12
Structure
Target (Potency)
RSV N-protein
TR FRET 1 and 2 pIC50 6.98
TR FRET 1 and 2 pIC50 6.98
34
Machutta et al. 2017
Institution / Organisation
GSK
Birmingham Universit
Birmingham Universit
Library size
billions (multiple libraries)
Structure
Target (Potency)
1: MRS
antibacterial (MIC >0.5µg/mL)
2: Lola
antibacterial (MIC >128µg/mL)
3: DHFR
antibacterial (MIC 2.5µM)
antibacterial (MIC >0.5µg/mL)
2: Lola
antibacterial (MIC >128µg/mL)
3: DHFR
antibacterial (MIC 2.5µM)
33
Fernández-Montalván et al. 2017
Institution / Organisation
Bayer AG, Berlin, Germany,
X-Chem Pharmaceuticals, Waltham, MA US
Edelris, Lyon, France
Nuffield Department of Medicine, University of Oxford, UK
X-Chem Pharmaceuticals, Waltham, MA US
Edelris, Lyon, France
Nuffield Department of Medicine, University of Oxford, UK
Library size
65 billion (11 libraries)
Structure
Target (Potency)
ATAD2 (IC50 of 157 nM and a KD of 115 nM Alphascreen & BROMOscan, respectively)
32
Zimmermann et al. 2017
Institution / Organisation
ETH Zurich
Buchmann Institute for Life Sciences Goethe University (Germany)
The Structural Genomics Consortium Target Discovery Institute
University of Oxford (UK)
Buchmann Institute for Life Sciences Goethe University (Germany)
The Structural Genomics Consortium Target Discovery Institute
University of Oxford (UK)
Library size
148'135
Structure
Target (Potency)
JNK-1 (covalent binder apparent KD 1μM)
31
Seungkirl et al. 2017
Institution / Organisation
Duke University Medical Center
University, Changzhou
University of North Carolina,
Lexicon Pharmaceuticals
DiscoverX Co.
Nuevolution A/S, 2100
American University
University, Changzhou
University of North Carolina,
Lexicon Pharmaceuticals
DiscoverX Co.
Nuevolution A/S, 2100
American University
Library size
190 million
Structure
Target (Potency)
β2AR (KD 1.7 ± 0.8 μM ITC)
30
Cuozzo et al. 2017
Institution / Organisation
X-Chem Pharmaceuticals
Library size
110 million
Structure
Target (Potency)
BTK (IC50 6nM kinase assay)
29
Soutter et al. 2016
Institution / Organisation
X-Chem Pharmaceuticals
Novartis NIBR
AstraZeneca
Novartis NIBR
AstraZeneca
Library size
11 libraries
ca. 66 billion
ca. 66 billion
Structure
Target (Potency)
cofactor-specific InhA (IC50 65nM; MIC 13μM)
28
Concha et al. 2016
Institution / Organisation
GSK
Library size
not disclosed
Structure
Target (Potency)
UppS
antibacterial (IC50 0.19µM)
antibacterial (IC50 0.19µM)
27
Barluenga et al. 2016
Institution / Organisation
University of Geneva
Library size
62500+10000
Structure
Target (Potency)
PTP1B (50nM)
26
Petersen et al. 2016
Institution / Organisation
Vipergen ApS
Library size
12.6 million
Structure
Target (Potency)
p38a kinase (7nM)
25
Deng et al. 2016
Institution / Organisation
GSK
Library size
34.7 million
Structure
Target (Potency)
BCATm (2μM)
24
Harris et al. 2016
Institution / Organisation
GSk
Library size
7.7 billion
Structure
Target (Potency)
RIP1 (IC50 up to 0.79nM)
23
Litovchick et al. 2015
Institution / Organisation
X-Chem Pharmaceuticals
Library size
334-million
Structure
Target (Potency)
sEH (IC50 2nM)
22
Wu et al. 2015
Institution / Organisation
GSK
Library size
up to 15 billion
Structure
Target (Potency)
NK3 (nM/pM)
21
Seigal et al. 2015
Institution / Organisation
Ensemble Therapeutics Corp
BMS Research & Development
BMS Research & Development
Library size
up to160'000 (macrocycles)
Structure
Target (Potency)
XIAP BIR2-3 <100nM
20
Arico-Muendel et al. 2015
Institution / Organisation
GSK
Library size
up to 8 billion
Structure
Target (Potency)
HCV NS4B (<100nM)
19
Yang et al. 2015
Institution / Organisation
GSK
Library size
ca.3.5e6
Structure
Target (Potency)
PI3K p110a (>6.5nM)
18
Wichert et al. 2015
Institution / Organisation
ETH Zurich
Library size
111'100
Structure
Target (Potency)
1: CAIX (2.6nM)
2: AGP (5.8uM)
2: AGP (5.8uM)
17
Daguer et al. 2015
Institution / Organisation
University of Geneva
Library size
62'500 (denovo)
10000 (focused)
10000 (focused)
Structure
Target (Potency)
Hsp70 (0.38nM)
16
Franzini et al. 2015
Institution / Organisation
ETH Zurich
Library size
103'200
Structure
Target (Potency)
1: TNKS1 (290nM)
2: PSMA (830nM)
3: HSA (0.70nM)
2: PSMA (830nM)
3: HSA (0.70nM)
15
Kollmann et al. 2014
Institution / Organisation
GlaxoSmithKline
Library size
4e9
Structure
Target (Potency)
Integrin LFA-1
(16nM)
(16nM)
14
Encinas et al. 2014
Institution / Organisation
GlaxoSmithKline
Library size
16e6
Structure
Target (Potency)
InhA (4nM)
13
Thalji et al. 2013
Institution / Organisation
GlaxoSmithKline
Library size
non disclosed
Structure
Target (Potency)
sEH (0.5nM)
12
Podolin et al. 2013
Institution / Organisation
GlaxoSmithKline
Library size
not disclosed
Structure
Target (Potency)
sEH (27pM)
11
Disch et al. 2013
Institution / Organisation
GlaxoSmithKline
Library size
1.2e6
Structure
Target (Potency)
SIRT 1/2/3 (ca. 3.5nM)
10
Leimbacher et al. 2012
Institution / Organisation
ETH Zurich/Philochem
Library size
30'000
Structure
Target (Potency)
IL-2 (2.5uM)
9
Deng et al. 2012
Institution / Organisation
GlaxoSmithKline
Library size
4e9
Structure
Target (Potency)
ADAMTS-5 (30nM)
7
Melkko et al. 2010
Institution / Organisation
Philochem
Library size
4'000
Structure
Target (Potency)
Bcl-xL (0.93uM)
6
Kleiner et al. 2010
Institution / Organisation
Harvard University
Library size
13'824
Structure
Target (Potency)
Src kinase (680nM)
5
Buller et al. 2009
Institution / Organisation
ETH Zurich
Library size
4'000
Structure
Target (Potency)
TNF (20uM)
4
Clark et al. 2009
Institution / Organisation
GlaxoSmithKline
Library size
7e6
Structure
Target (Potency)
1: p38 MAP kinase (0.25uM)
2: Aurora A kinase (0.27uM)
2: Aurora A kinase (0.27uM)
2
Melkko et al. 2007
Institution / Organisation
ETH Zurich
Library size
550
Structure
Target (Potency)
Trypsin (98nM)
