Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge
Matthew Bahr, Aakankschit Nandkeolyar, John K. Kenna, Neysa Nevins, Luigi Da Vià, Mehtap Işık, John D. Chodera, David L. Mobley
Topics & Concepts
DeprotonationComputer scienceQuantitative structure–activity relationshipDrug discoveryThroughputDissociation constantHigh-throughput screeningBiochemical engineeringBiological systemData miningChemistryMachine learningEngineeringOrganic chemistryBiochemistryIonReceptorBiologyTelecommunicationsWirelessComputational Drug Discovery MethodsFree Radicals and AntioxidantsChemistry and Chemical Engineering