I’m KuoHao. I have extensive research experience, with a focus on cheminformatics, molecular modeling, and molecular dynamics simulations. 💻✨ You can view my most recent resume. You can also connect with me on LinkedIn.
I’m passionate about open science, reproducible workflows, inclusive digital communities, and bridging machine learning with drug discovery. 🌍💡
I’ve started organizing my notes and sharing selected notebooks on specific topics.
- Machine learning-based QSAR modeling for DAT-hERG
The results are published in JCIM: 'Toward Reducing hERG Affinities for DAT Inhibitors with a Combined Machine Learning and Molecular Modeling Approach'. In the DAT-hERG repository, our initial instructions were built here, and now we have expanded its functionality further. These additions are not in the public domain.
Strucutral anaylses and MD simulation for aminergric family GPCR
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aminergic_receptors_2023-03
The results are published in JCIM: 'A novel “activation switch” motif common to all aminergic receptors'. -
dopamine_D2_D3_receptors_2023-03
The results are published in JCIM: 'Unraveling Activation-Related Rearrangements and Intrinsic Divergence from Ligand-Specific Conformational Changes of the Dopamine D3 and D2 Receptors'.