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- Currently displaying 1 - 20 of 306 publications
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
– J Chem Inf Model
(2018)
(DOI: 10.1021/acs.jcim.8b00376)
Understanding and predicting disease relationships through similarity fusion.
– Bioinformatics (Oxford, England)
(2018)
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.
– Eur J Med Chem
(2018)
157,
1264
(DOI: 10.1016/j.ejmech.2018.08.049)
Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR)
– Bioorganic & medicinal chemistry
(2018)
(DOI: 10.1016/j.bmc.2018.08.021)
Prospectively Validated Proteochemometric Models for the Prediction of Small Molecule Binding to Bromodomain Proteins
– J Chem Inf Model
(2018)
(DOI: 10.1021/acs.jcim.8b00400)
Developments in toxicogenomics: understanding and predicting compound-induced toxicity from gene expression data.
– Molecular Omics
(2018)
14,
218
(DOI: 10.1039/c8mo00042e)
Synthesis of Structurally Diverse N-Substituted Quaternary-Carbon-Containing Small Molecules from α,α-Disubstituted Propargyl Amino Esters.
– Chemistry
(2018)
24,
13681
(DOI: 10.1002/chem.201803143)
Extending in Silico Protein Target Prediction Models to Include Functional Effects.
– Front Pharmacol
(2018)
9,
613
(DOI: 10.3389/fphar.2018.00613)
Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species?
– Aquatic toxicology (Amsterdam, Netherlands)
(2018)
201,
11
A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes
– Journal of visualized experiments : JoVE
(2018)
(DOI: 10.3791/57633)
Conformal Regression for Quantitative Structure-Activity Relationship Modeling-Quantifying Prediction Uncertainty.
– J Chem Inf Model
(2018)
58,
1132
(DOI: 10.1021/acs.jcim.8b00054)
A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.
– Malaria Journal
(2018)
17,
160
(DOI: 10.1186/s12936-018-2294-5)
Special Issue: Cheminformatics in Drug Discovery.
– ChemMedChem
(2018)
13,
467
(DOI: 10.1002/cmdc.201800123)
eMolTox: prediction of molecular toxicity with confidence.
– Bioinformatics (Oxford, England)
(2018)
34,
2508
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.
– Briefings in bioinformatics
(2018)
19,
bbw105
(DOI: 10.1093/bib/bbw105)
Binding mode ensembles determine ligand efficacy at a GPCR
– NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2018)
391,
S6
Common structural and pharmacophoric features of mPGES-1 and LTC4S.
– Future Med Chem
(2018)
10,
259
(DOI: 10.4155/fmc-2017-0123)
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases.
– Journal of Cheminformatics
(2017)
9,
67
(DOI: 10.1186/s13321-017-0249-4)
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening.
– J Chem Inf Model
(2018)
58,
36
(DOI: 10.1021/acs.jcim.7b00300)
DeepSynergy: predicting anti-cancer drug synergy with Deep Learning.
– Bioinformatics (Oxford, England)
(2018)
34,
1538