activity
20172023
most citedCompound virtual screening by learning-to-rank with gradient boosting decision tree and enrichment-based cumulative gain

7 citations · 20 across the 8 of their papers we have counts for

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Showing 2023Show all

2 papers · 1 filter

q-bio.BM2023★ 6 cited

Enhancing Model Learning and Interpretation Using Multiple Molecular Graph Representations for Compound Property and Activity Prediction

Apakorn Kengkanna, Masahito Ohue

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structu…

q-bio.BM2023

Faster Lead Optimization Mapper Algorithm for Large-Scale Relative Free Energy Perturbation

Kairi Furui, Masahito Ohue

In recent years, free energy perturbation (FEP) calculations have garnered increasing attention as tools to support drug discovery. The lead optimization mapper (Lomap) was propose…