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- Currently displaying 141 - 160 of 561 publications
Associating adverse drug effects with protein targets by integrating adverse event, in vitro bioactivity, and pharmacokinetic data
(2020)
(doi: 10.17863/CAM.65132)
Neural network activation similarity: A new measure to assist decision making in chemical toxicology
Chemical science
(2020)
11
7335
(doi: 10.1039/d0sc01637c)
Systematic analysis of protein targets associated with adverse events of drugs from clinical trials and post-marketing reports
(2020)
2020.06.12.135939
(doi: 10.1101/2020.06.12.135939)
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction.
J Cheminform
(2020)
12
41
(doi: 10.1186/s13321-020-00444-5)
Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
Journal of the American Chemical Society
(2020)
142
10358
(doi: 10.1021/jacs.9b13391)
De novo transcriptome assembly, functional annotation and characterization of the Atlantic bluefin tuna (Thunnus thynnus) larval stage
(2020)
2020.05.27.118927
(doi: 10.1101/2020.05.27.118927)
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
Journal of Cheminformatics
(2020)
12
39
(doi: 10.1186/s13321-020-00443-6)
Using Predicted Bioactivity Profiles to Improve Predictive Modeling.
Journal of Chemical Information and Modeling
(2020)
60
2830
(doi: 10.1021/acs.jcim.0c00250)
Predicting pK a Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods
J Chem Inf Model
(2020)
60
2989
(doi: 10.1021/acs.jcim.0c00105)
Exploring the Use of Compound-Induced Transcriptomic Data Generated From Cell Lines to Predict Compound Activity Toward Molecular Targets
Front Chem
(2020)
8
296
(doi: 10.3389/fchem.2020.00296)
Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources.
J Med Chem
(2020)
63
10158
(doi: 10.1021/acs.jmedchem.9b02126)
Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta- and cluster analysis of preclinical studies
J Cereb Blood Flow Metab
(2020)
41
874
(doi: 10.1177/0271678X20916003)
EMDIP: An Entropy Measure to Discover Important Proteins in PPI networks.
Computers in biology and medicine
(2020)
120
103740
Establishing GPCR Targets of hMAO Active Anthraquinones from Cassia obtusifolia Linn Seeds Using In Silico and In Vitro Methods.
ACS Omega
(2020)
5
7705
(doi: 10.1021/acsomega.0c00684)
Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
(2020)
(doi: 10.21203/rs.3.rs-16599/v1)
Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery.
Chemical Research in Toxicology
(2020)
33
1312
In Silico Prediction of Human Renal Clearance of Compounds Using Quantitative Structure-Pharmacokinetic Relationship Models
Chemical research in toxicology
(2020)
33
640
De novo generation of hit-like molecules from gene expression signatures using artificial intelligence.
Nature Communications
(2020)
11
10
(doi: 10.1038/s41467-019-13807-w)
INTEGRATED NETWORK ANALYSIS USING PATIENT-SPECIFIC SINGLE NUCLEOTIDE POLYMORPHISM PROFILES UNCOVERS NEW PATHWAYS INVOLVED IN ULCERATIVE COLITIS PATHOGENESIS
GASTROENTEROLOGY
(2020)
158
S795
Chapter 5 Concepts and Applications of Conformal Prediction in Computational Drug Discovery
(2020)
63
(doi: 10.1039/9781788016841-00063)
