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- Currently displaying 201 - 220 of 562 publications
Traditional Chinese Medicine Herbal Drugs: From Heritage to Future Developments
(2019)
32
59
(doi: 10.1007/978-3-030-11751-1_4)
SYSTEMS GENOMICS OF ULCERATIVE COLITIS: COMBINING GWAS, SIGNALLING AND TRANSCRIPTIONAL NETWORKS TO UNCOVER NOVEL PATHOGENIC PATHWAYS
GASTROENTEROLOGY
(2019)
156
S605
Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions.
Journal of Chemical Information and Modeling
(2018)
59
1085
(doi: 10.1021/acs.jcim.8b00851)
Discovery of a Non-toxic [1,2,4] Triazolo[1,5-A] Pyrimidin-7-One (WS-10) that Modulates ABCB1-Mediated Multidrug Resistance (MDR) (vol 26, pg 5006, 2018)
Bioorganic & Medicinal Chemistry
(2018)
26
5973
(doi: 10.1016/j.bmc.2018.10.026)
Maximizing gain in high-throughput screening using conformal prediction
J Cheminform
(2018)
10
7
(doi: 10.1186/s13321-018-0260-4)
ADMET-score – a comprehensive scoring function for evaluation of chemical drug-likeness
Medchemcomm
(2018)
10
148
(doi: 10.1039/C8MD00472B)
Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs.
Nature communications
(2018)
9
4699
(doi: 10.1038/s41467-018-07239-1)
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 and Medicinal Chemistry
(2018)
26
5974
(doi: 10.1016/j.bmc.2018.10.027)
Prediction of Farnesoid X Receptor Disruptors with Machine Learning Methods.
Chemical research in toxicology
(2018)
31
1128
Information-Derived Mechanistic Hypotheses for Structural Cardiotoxicity.
Chemical Research in Toxicology
(2018)
31
1119
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks
J Chem Inf Model
(2018)
59
1269
(doi: 10.1021/acs.jcim.8b00542)
Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation.
Proc Natl Acad Sci U S A
(2018)
115
e10505
(doi: 10.1073/pnas.1804897115)
Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel Structures
Frontiers in Pharmacology
(2018)
9
1096
(doi: 10.3389/fphar.2018.01096)
ADMETopt: A Web Server for ADMET Optimization in Drug Design via Scaffold Hopping.
Journal of chemical information and modeling
(2018)
58
2051
(doi: 10.1021/acs.jcim.8b00532)
Prospectively Validated Proteochemometric Models for the Prediction of Small Molecule Binding to Bromodomain Proteins
Journal of chemical information and modeling
(2018)
58
1870
(doi: 10.1021/acs.jcim.8b00400)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
Journal of Chemical Information and Modeling
(2018)
58
2000
(doi: 10.1021/acs.jcim.8b00376)
In Silico Prediction of Blood-Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods
Chemmedchem
(2018)
13
2189
(doi: 10.1002/cmdc.201800533)
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)
Understanding and predicting disease relationships through similarity fusion.
Bioinformatics (Oxford, England)
(2018)
35
1213
AdmetSAR 2.0: Web-service for prediction and optimization of chemical ADMET properties
Bioinformatics (Oxford, England)
(2018)
35
1067