Nobuaki Yasuo

Yokohama, 2268501, Japan

Last Updated: 09/26/2026

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Found 23 publications

A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design.

A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design.

Journal: Journal of chemical information and modeling

Published: April 25, 2026

PDA-MutPred: Reliable prediction of binding affinity change upon mutation in protein-DNA complexes.

PDA-MutPred: Reliable prediction of binding affinity change upon mutation in protein-DNA complexes.

Journal: International journal of biological macromolecules

Published: March 25, 2026

Interaction-constrained 3D molecular generation using a diffusion model enables structure-based pharmacophore modeling for drug design.

Interaction-constrained 3D molecular generation using a diffusion model enables structure-based pharmacophore modeling for drug design.

Journal: npj drug discovery

Published: September 12, 2025

DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance.

DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance.

Journal: Journal of chemical information and modeling

Published: December 19, 2024

Mothra: Multiobjective de novo Molecular Generation Using Monte Carlo Tree Search.

Mothra: Multiobjective de novo Molecular Generation Using Monte Carlo Tree Search.

Journal: Journal of chemical information and modeling

Published: September 25, 2024

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors.

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors.

Journal: Journal of chemical information and modeling

Published: September 10, 2024

Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning.

Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning.

Journal: Communications chemistry

Published: August 26, 2024

Toxicokinetic analysis of the anticoagulant rodenticides warfarin & diphacinone in Egyptian fruit bats (Rousettus aegyptiacus) as a comparative sensitivity assessment for Bonin fruit bats (Pteropus pselaphon).

Toxicokinetic analysis of the anticoagulant rodenticides warfarin & diphacinone in Egyptian fruit bats (Rousettus aegyptiacus) as a comparative sensitivity assessment for Bonin fruit bats (Pteropus pselaphon).

Journal: Ecotoxicology and environmental safety

Published: May 11, 2022

Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides.

Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides.

Journal: Journal of chemical information and modeling

Published: January 11, 2022

MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning.

MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning.

Journal: Journal of cheminformatics

Published: July 08, 2021

Statistical potentials for RNA-protein interactions optimized by CMA-ES.

Statistical potentials for RNA-protein interactions optimized by CMA-ES.

Journal: Journal of molecular graphics & modelling

Published: June 23, 2021

Effect of charged mutation on aggregation of a pentapeptide: Insights from molecular dynamics simulations.

Effect of charged mutation on aggregation of a pentapeptide: Insights from molecular dynamics simulations.

Journal: Proteins

Published: February 16, 2021

Showing 1-12 of 23

Last Updated: 09/26/2026