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- Currently displaying 141 - 160 of 580 publications
Screening of a Custom-Designed Acid Fragment Library Identifies 1‑Phenylpyrroles and 1‑Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity
Journal of Medicinal Chemistry
(2020)
63
9464
(doi: 10.1021/acs.jmedchem.0c00660)
Discovery of a heme-binding domain in a neuronal voltage-gated potassium channel
J Biol Chem
(2020)
295
13277
(doi: 10.1074/jbc.ra120.014150)
Insights into the synergistic mechanism of target resistance: A case study of N. lugens RDL-GABA receptors and fipronil
Biophysical chemistry
(2020)
265
106426
(doi: 10.1016/j.bpc.2020.106426)
Identification of Intrinsic Drug Resistance and Its Biomarkers in High-Throughput Pharmacogenomic and CRISPR Screens.
Patterns (N Y)
(2020)
1
100065
(doi: 10.1016/j.patter.2020.100065)
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
Chem Sci
(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.
J Am Chem Soc
(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)
Predicting pKa 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)
Using Predicted Bioactivity Profiles to Improve Predictive Modeling
Journal of Chemical Information and Modeling
(2020)
60
2830
(doi: 10.1021/acs.jcim.0c00250)
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
Journal of Cerebral Blood Flow & Metabolism
(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
