Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design
Hilbert Yuen In Lam, Robbe Pincket, Hao Han, Xing Er Ong, Zechen Wang, Jamie Hinks, Yanjie Wei, Weifeng Li, Liangzhen Zheng, Yuguang Mu
Topics & Concepts
Computer scienceGraphEncoderVirtual screeningAlgorithmDrugComputationTheoretical computer scienceMathematical optimizationMachine learningDrug discoveryBioinformaticsMathematicsMedicineBiologyOperating systemPsychiatryComputational Drug Discovery MethodsBioinformatics and Genomic NetworksProtein Structure and Dynamics