Publications | Data-Driven Drug Discovery and Molecular Informatics

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Currently displaying 221 - 240 of 562 publications

admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties.

H Yang, C Lou, L Sun, J Li, Y Cai, Z Wang, W Li, G Liu, Y Tang

Bioinformatics (Oxford, England)

(2018)

35

1067

(doi: 10.1093/bioinformatics/bty707)

Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.

L Kalash, J Cresser-Brown, J Habchi, C Morgan, DJ Miller, RC Glen, RK Allemann, A Bender

Eur J Med Chem

(2018)

157

1264

(doi: 10.1016/j.ejmech.2018.08.049)

GBM Drug Bank-a new resource for glioblastoma drug discovery and informatics research

F Svensson, B Westerman, T Würdinger, D Bailey

Neuro-Oncology

(2018)

20

1680

(doi: 10.1093/neuonc/noy122)

MD-assisted approach for designing multi-target ligands at A2AR and PDE10A that elevate cyclic AMP

L Kalash, I Winfield, D Safitri, M Bermudez, R Glen, G Ladds, A Bender

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Gearing transcriptomics towards high-throughput screening: Compound shortlisting from gene expression using in silico information

N Aniceto, A Bender, F Nigsch

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Analysing matched molecular pair transformations in drug discovery projects as a function of time and molecular environment

S Ashenden, T Kogej, O Engkvist, E Rivers, A Madin, K Goldberg, I Storer, A Bender

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Artificial intelligence for predicting molecular electrostatic potentials (ESPs): A step towards developing ESP-guided knowledge-based scoring functions

M Verdonk, R Lewis, A Bender, P Rathi

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Determining associations between transcriptomics and toxicity using co-expression network methods

B Alexander-Dann, T James, A Bender

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Information-derived adverse outcome pathways with a case study on structural cardiotoxicity

A Bender

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Computational selectivity modelling for bromodomains: Insights into selectivity and discovery of new small-molecule hits

K Giblin, S Hughes, H Boyd, P Hansson, R Sheppard, T Hayhow, A Bender

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Understanding drug and compound combinations and modelling synergy - Methods and applications

A Bender

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Understanding the effect of arsenic treatment on breast cancer cell lines using gene expression analysis

LL Pruteanu, C Braicu, D Modos, A Jurj, L Raduly, R Cojocneanu-Petric, A Moldovan, A Bender, I Berindan-Neagoe

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256

Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR).

L Chang, M Xiao, L Yang, S Wang, S-Q Wang, A Bender, A Hu, Z-S Chen, B Yu, H-M Liu

Bioorganic & medicinal chemistry

(2018)

26

5006

(doi: 10.1016/j.bmc.2018.08.021)

Comprehensive Characterization of Cancer Driver Genes and Mutations.

MH Bailey, C Tokheim, E Porta-Pardo, S Sengupta, D Bertrand, A Weerasinghe, A Colaprico, MC Wendl, J Kim, B Reardon, P Kwok-Shing Ng, KJ Jeong, S Cao, Z Wang, J Gao, Q Gao, F Wang, EM Liu, L Mularoni, C Rubio-Perez, N Nagarajan, I Cortés-Ciriano, DC Zhou, W-W Liang, JM Hess, VD Yellapantula, D Tamborero, A Gonzalez-Perez, C Suphavilai, JY Ko, E Khurana, PJ Park, EM Van Allen, H Liang, MC3 Working Group, Cancer Genome Atlas Research Network, MS Lawrence, A Godzik, N Lopez-Bigas, J Stuart, D Wheeler, G Getz, K Chen, AJ Lazar, GB Mills, R Karchin, L Ding

Cell

(2018)

174

1034

(doi: 10.1016/j.cell.2018.07.034)

A decision theoretic approach to model evaluation in computational drug discovery

O Watson, I Cortes-Ciriano, A Taylor, JA Watson

(2018)

Emerging Patents in the Therapeutic Areas of Glioma and Glioblastoma.

M Harris, F Svensson, L Kopanitsa, GR Ladds, D Bailey

Expert Opinion on Therapeutic Patents

(2018)

(doi: 10.1080/13543776.2018.1494155.)

Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics

D Merk, F Grisoni, L Friedrich, E Gelzinyte, G Schneider

J Med Chem

(2018)

61

5442

(doi: 10.1021/acs.jmedchem.8b00494)

Extending in Silico Protein Target Prediction Models to Include Functional Effects

LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender

Frontiers in Pharmacology

(2018)

9

613

(doi: 10.3389/fphar.2018.00613)

Endocrine-disrupting chemicals in aquatic environment: what are the risks for fish gametes?

O Carnevali, S Santangeli, I Forner-Piquer, D Basili, F Maradonna

Fish physiology and biochemistry

(2018)

44

1561

(doi: 10.1007/s10695-018-0507-z)

Identification of Nontoxic Substructures: A New Strategy to Avoid Potential Toxicity Risk

H Yang, L Sun, W Li, G Liu, Y Tang

Toxicological Sciences

(2018)

165

396

(doi: 10.1093/toxsci/kfy146)