#activitycliffs search results
Exposing the Limitations of Molecular #MachineLearning with #activitycliffs #AI #drugdesign pubs.acs.org/doi/10.1021/ac… @DerekvTilborg @korney34 @fra_grisoni @molecularML #vol62 #issue23 #JCIM #MachineLearning #DeepLearning
Distinguishing bad from good compound promiscuity @LIMES_Bonn #ActivityCliffs #MedChem doi.wiley.com/10.1002/cmdc.2…
Benchmarking Molecular Feature Attribution Methods with #ActivityCliffs #moleculardesign #ArtificialIntelligence pubs.acs.org/doi/10.1021/ac… @josejimlun @Mih4S90 @NilsWeskamp #current_issue #MachineLearning
Schneider, Ertl et al. @Novartis report their new 2D descriptors for building predictive models, via machine learning, to identify activity cliffs in pairs of #enantiomers #activitycliffs #drugdiscovery #machinelearning #compchem doi.wiley.com/10.1002/cmdc.2…
"Learning functional group chemistry from molecular images leads to accurate prediction of activity cliffs" Available on @AILSCI! 🔗Find out more at: doi.org/10.1016/j.ails… #ActivityCliffs #prediction #AI #DeepLearning #compchem #chemtwitter #openaccess
The study of #ActivityCliffs can be reduced to a focus on the most deviant values...
Pioneering the Future of Molecular Machine Learning: Unveiling Unprecedented Datasets and the Graphium Machine Learning Library #activitycliffs #AI #artificialintelligence #drugdiscovery #graphandgeometricdeeplearning #Graphiumtoolkit #llm multiplatform.ai/pioneering-the…
#ActivityCliffs are of great interest & useful for testing models but it will the ability to reliably predict relative affinity rather than relative affinity for affinity for activity cliffs that will change how #CompChem will impact optimization in #DrugDesign #alchemy2019
RT @collabchem #slas2013 Claus mentions matched pairs #activitycliffs may show incorrect screening data
Very proud to see our paper on #activitycliffs in the great review of @wpwalters! 🤩 If you missed our paper, here it is again: pubs.acs.org/doi/10.1021/ac… w/ @DerekvTilborg, @korney34 & @molecularML
It's back! AI in Drug Discovery 2022 - A Highly Opinionated Literature Review practicalcheminformatics.blogspot.com/2023/01/ai-in-…
Sensitivity of effect to structural change always indicates that something interesting has happened (even if you'd prefer that it didn't happen) and I see parallels between #ActivityCliffs and Hammett's ρ. #MedChem #DrugDesign #cheminformatics #QSAR
#BucketListPapers 43/100: Why is my QSAR not working? medchemica.com/bucketlist/buc…
Finding and using #ActivityCliffs in 3D bit.ly/19hrKmm #ActivityMiner #DrugDiscovery #GainingMoreSARInfoDuringLeadOptimization
9/12 8.30am Finding and using #ActivityCliffs in 3D bit.ly/MhIRuN #ACSindy #DrugDiscovery #MoleculeDesign #MolecularField
See you in 1 hr - 9/12 8.30am Rm136 Finding and using #ActivityCliffs in 3D bit.ly/MhIRuN #ACSindy #MoleculeDesign #MolecularField
'Semi-quantitative SAR using Bayesian modeling on activity cliffs' bit.ly/1D0cT0z #EuroQSAR #3DQSAR #ActivityCliffs
Pioneering the Future of Molecular Machine Learning: Unveiling Unprecedented Datasets and the Graphium Machine Learning Library #activitycliffs #AI #artificialintelligence #drugdiscovery #graphandgeometricdeeplearning #Graphiumtoolkit #llm multiplatform.ai/pioneering-the…
Exposing the Limitations of Molecular #MachineLearning with #activitycliffs #AI #drugdesign pubs.acs.org/doi/10.1021/ac… @DerekvTilborg @korney34 @fra_grisoni @molecularML #vol62 #issue23 #JCIM #MachineLearning #DeepLearning
Very proud to see our paper on #activitycliffs in the great review of @wpwalters! 🤩 If you missed our paper, here it is again: pubs.acs.org/doi/10.1021/ac… w/ @DerekvTilborg, @korney34 & @molecularML
It's back! AI in Drug Discovery 2022 - A Highly Opinionated Literature Review practicalcheminformatics.blogspot.com/2023/01/ai-in-…
Benchmarking Molecular Feature Attribution Methods with #ActivityCliffs #moleculardesign #ArtificialIntelligence pubs.acs.org/doi/10.1021/ac… @josejimlun @Mih4S90 @NilsWeskamp #current_issue #MachineLearning
"Learning functional group chemistry from molecular images leads to accurate prediction of activity cliffs" Available on @AILSCI! 🔗Find out more at: doi.org/10.1016/j.ails… #ActivityCliffs #prediction #AI #DeepLearning #compchem #chemtwitter #openaccess
Sensitivity of effect to structural change always indicates that something interesting has happened (even if you'd prefer that it didn't happen) and I see parallels between #ActivityCliffs and Hammett's ρ. #MedChem #DrugDesign #cheminformatics #QSAR
#BucketListPapers 43/100: Why is my QSAR not working? medchemica.com/bucketlist/buc…
#ActivityCliffs are of great interest & useful for testing models but it will the ability to reliably predict relative affinity rather than relative affinity for affinity for activity cliffs that will change how #CompChem will impact optimization in #DrugDesign #alchemy2019
Schneider, Ertl et al. @Novartis report their new 2D descriptors for building predictive models, via machine learning, to identify activity cliffs in pairs of #enantiomers #activitycliffs #drugdiscovery #machinelearning #compchem doi.wiley.com/10.1002/cmdc.2…
Distinguishing bad from good compound promiscuity @LIMES_Bonn #ActivityCliffs #MedChem doi.wiley.com/10.1002/cmdc.2…
The study of #ActivityCliffs can be reduced to a focus on the most deviant values...
'Semi-quantitative SAR using Bayesian modeling on activity cliffs' bit.ly/1D0cT0z #EuroQSAR #3DQSAR #ActivityCliffs
Finding and using #ActivityCliffs in 3D bit.ly/19hrKmm #ActivityMiner #DrugDiscovery #GainingMoreSARInfoDuringLeadOptimization
See you in 1 hr - 9/12 8.30am Rm136 Finding and using #ActivityCliffs in 3D bit.ly/MhIRuN #ACSindy #MoleculeDesign #MolecularField
9/12 8.30am Finding and using #ActivityCliffs in 3D bit.ly/MhIRuN #ACSindy #DrugDiscovery #MoleculeDesign #MolecularField
RT @collabchem #slas2013 Claus mentions matched pairs #activitycliffs may show incorrect screening data
Exposing the Limitations of Molecular #MachineLearning with #activitycliffs #AI #drugdesign pubs.acs.org/doi/10.1021/ac… @DerekvTilborg @korney34 @fra_grisoni @molecularML #vol62 #issue23 #JCIM #MachineLearning #DeepLearning
Benchmarking Molecular Feature Attribution Methods with #ActivityCliffs #moleculardesign #ArtificialIntelligence pubs.acs.org/doi/10.1021/ac… @josejimlun @Mih4S90 @NilsWeskamp #current_issue #MachineLearning
Distinguishing bad from good compound promiscuity @LIMES_Bonn #ActivityCliffs #MedChem doi.wiley.com/10.1002/cmdc.2…
"Learning functional group chemistry from molecular images leads to accurate prediction of activity cliffs" Available on @AILSCI! 🔗Find out more at: doi.org/10.1016/j.ails… #ActivityCliffs #prediction #AI #DeepLearning #compchem #chemtwitter #openaccess
Schneider, Ertl et al. @Novartis report their new 2D descriptors for building predictive models, via machine learning, to identify activity cliffs in pairs of #enantiomers #activitycliffs #drugdiscovery #machinelearning #compchem doi.wiley.com/10.1002/cmdc.2…
Pioneering the Future of Molecular Machine Learning: Unveiling Unprecedented Datasets and the Graphium Machine Learning Library #activitycliffs #AI #artificialintelligence #drugdiscovery #graphandgeometricdeeplearning #Graphiumtoolkit #llm multiplatform.ai/pioneering-the…
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