Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 81 - 100 of 574 publications
Author(s)
Publication title
Journal Name
Publication year
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
(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
(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
(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
(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
J Cheminform
(2021)
13
(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)
(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
(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
(2021)
20
(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
(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
(doi: 10.1016/s0378-4274(21)00437-9)
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
(doi: 10.1016/s0378-4274(21)00538-5)
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
(doi: 10.1016/s0378-4274(21)00395-7)
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
(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
(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
(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 Med Chem
(2021)
13
(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
(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
(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
(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
Journal of cheminformatics
(2021)
13
(doi: 10.1186/s13321-021-00516-0)
Yusuf Hamied Department of Chemistry
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