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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 81 - 100 of 574 publications
Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
D Steadman, BN Atkinson, Y Zhao, NJ Willis, S Frew, A Monaghan, C Patel, E Armstrong, K Costelloe, L Magno, M Bictash, EY Jones, PV Fish, F Svensson
– Journal of medicinal chemistry
(2021)
65,
562
(doi: 10.1021/acs.jmedchem.1c01735)
Computational analyses of mechanism of action (MoA): data, methods and integration
M-A Trapotsi, L Hosseini-Gerami, A Bender
– RSC Chem Biol
(2021)
3,
170
(doi: 10.1039/d1cb00069a)
Machine Learning Models for Human In Vivo Pharmacokinetic Parameters with In-House Validation.
F Miljković, A Martinsson, O Obrezanova, B Williamson, M Johnson, A Sykes, A Bender, N Greene
– Molecular pharmaceutics
(2021)
18,
4520
(doi: 10.1021/acs.molpharmaceut.1c00718)
Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges.
M Thomas, A Boardman, M Garcia-Ortegon, H Yang, C de Graaf, A Bender
– Methods in molecular biology (Clifton, N.J.)
(2021)
2390,
1
(doi: 10.1007/978-1-0716-1787-8_1)
Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning
U Norinder, O Spjuth, F Svensson
– Journal of cheminformatics
(2021)
13,
77
(doi: 10.1186/s13321-021-00555-7)
Deriving time-concordant event cascades from gene expression data: A case study for Drug-Induced Liver Injury (DILI)
A Liu, N Han, J Munoz-Muriedas, A Bender
(2021)
2021.09.23.461089
(doi: 10.1101/2021.09.23.461089)
In silico approaches in organ toxicity hazard assessment: Current status and future needs for predicting heart, kidney and lung toxicities.
A Bassan, VM Alves, A Amberg, LT Anger, L Beilke, A Bender, A Bernal, MTD Cronin, J-H Hsieh, C Johnson, R Kemper, M Mumtaz, L Neilson, M Pavan, A Pointon, J Pletz, P Ruiz, DP Russo, Y Sabnis, R Sandhu, M Schaefer, L Stavitskaya, DT Szabo, J-P Valentin, D Woolley, C Zwickl, GJ Myatt
– Comput Toxicol
(2021)
20,
100188
(doi: 10.1016/j.comtox.2021.100188)
In silico approaches in organ toxicity hazard assessment: current status and future needs in predicting liver toxicity.
A Bassan, VM Alves, A Amberg, LT Anger, S Auerbach, L Beilke, A Bender, MTD Cronin, KP Cross, J-H Hsieh, N Greene, R Kemper, MT Kim, M Mumtaz, T Noeske, M Pavan, J Pletz, DP Russo, Y Sabnis, M Schaefer, DT Szabo, J-P Valentin, J Wichard, D Williams, D Woolley, C Zwickl, GJ Myatt
– Computational toxicology (Amsterdam, Netherlands)
(2021)
20,
100187
(doi: 10.1016/j.comtox.2021.100187)
Prediction and identification of synergistic compound combinations against pancreatic cancer cells.
Y KalantarMotamedi, RJ Choi, S-B Koh, JL Bramhall, T-P Fan, A Bender
– iScience
(2021)
24,
103080
(doi: 10.1016/j.isci.2021.103080)
Cell morphology descriptors and gene ontology profiles improve prediction for mitochondrial toxicity
S Seal, MA Trapotsi, JC Puigvert, H Yang, O Spjuth, A Bender
– Toxicology Letters
(2021)
350,
s81
(doi: 10.1016/s0378-4274(21)00437-9)
(link to publication)
The impact of pooling animal histopathology control data on the statistical detection of treatment-related findings
PSR Wright, KA Briggs, R Thomas, GF Smith, G Maglennon, P Mikulskis, M Chapman, N Greene, A Bender
– Toxicology Letters
(2021)
350,
s63
(doi: 10.1016/s0378-4274(21)00395-7)
(link to publication)
Relating early cellular events to Drug-Induced Liver Injury (DILI) using time-resolved transcriptomic and histopathology data
A Liu, N Han, J Munoz-Muriedas, A Bender
– Toxicology Letters
(2021)
350,
s124
(doi: 10.1016/s0378-4274(21)00538-5)
(link to publication)
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty
LH Mervin, M-A Trapotsi, AM Afzal, IP Barrett, A Bender, O Engkvist
– Journal of Cheminformatics
(2021)
13,
62
(doi: 10.1186/s13321-021-00539-7)
Structural Insights into Notum Covalent Inhibition
Y Zhao, F Svensson, D Steadman, S Frew, A Monaghan, M Bictash, T Moreira, R Chalk, W Lu, PV Fish, EY Jones
– Journal of Medicinal Chemistry
(2021)
64,
11354
(doi: 10.1021/acs.jmedchem.1c00701)
Identification of SARS-CoV-2-induced pathways reveals drug repurposing strategies.
N Han, W Hwang, K Tzelepis, P Schmerer, E Yankova, M MacMahon, W Lei, N M Katritsis, A Liu, U Felgenhauer, A Schuldt, R Harris, K Chapman, F McCaughan, F Weber, T Kouzarides
– Science advances
(2021)
7,
eabh3032
(doi: 10.1126/sciadv.abh3032)
Computational drug repositioning for ischemic stroke: neuroprotective drug discovery
Y Li, J Yang, Y Zhang, Q Meng, A Bender, X Chen
– Future medicinal chemistry
(2021)
13,
1271
(doi: 10.4155/fmc-2021-0022)
Transcriptional drug repositioning and cheminformatics approach for differentiation therapy of leukaemia cells.
Y KalantarMotamedi, F Ejeian, F Sabouhi, L Bahmani, AS Nejati, AM Bhagwat, AM Ahadi, AP Tafreshi, MH Nasr-Esfahani, A Bender
– Scientific reports
(2021)
11,
12537
(doi: 10.1038/s41598-021-91629-x)
Ulcerative Colitis associated single nucleotide polymorphisms found in transcription factor binding sites effect key pathogenesis pathways and facilitate patient stratification
D Modos, J Brooks-Warburton, P Sudhakar, M Madgwick, D Fazekas, M Szalay-Beko, JP Thomas, B Verstockt, A Watson, M Tremelling, M Parkes, S Vermeire, A Bender, SR Carding, T Korcsmaros
– Journal of Crohn's and Colitis
(2021)
15,
s045
(doi: 10.1093/ecco-jcc/jjab073.046)
Deep Learning-Based Conformal Prediction of Toxicity.
J Zhang, U Norinder, F Svensson
– Journal of chemical information and modeling
(2021)
61,
2648
(doi: 10.1021/acs.jcim.1c00208)
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
M Thomas, RT Smith, NM O'Boyle, C de Graaf, A Bender
– J Cheminform
(2021)
13,
39
(doi: 10.1186/s13321-021-00516-0)

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