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Takumi Hirao

dblp:370/6077 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2023
—ORCID · unresolved

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 4 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › gene regulation
binding site prediction
0.712023
Pocket to concavity: a tool for the refinement of protein-ligand binding site shape from alpha spheres · Bioinform. 2023
Bioinformatics and computational biology › drug discovery
drug design
0.712023
Pocket to concavity: a tool for the refinement of protein-ligand binding site shape from alpha spheres · Bioinform. 2023
Bioinformatics and computational biology
structural bioinformatics
0.712023
Pocket to concavity: a tool for the refinement of protein-ligand binding site shape from alpha spheres · Bioinform. 2023
Bioinformatics and computational biology › drug discovery › drug design
structure-based drug design
0.712023
Pocket to concavity: a tool for the refinement of protein-ligand binding site shape from alpha spheres · Bioinform. 2023

Methods — techniques the papers use, named apart from their topics

alpha sphere · 0.7
YearPublicationVenuePosition
2023 Pocket to concavity: a tool for the refinement of protein-ligand binding site shape from alpha spheres
abstract
SUMMARY: Understanding the binding site of the target protein is essential for rational drug design. Pocket detection software predicts the ligand binding site of the target protein; however, the predicted protein pockets are often excessively estimated in comparison with the actual volume of the bound ligands. This study proposes a refinement tool for the pockets predicted by an alpha sphere-based approach, Pocket to Concavity (P2C). P2C is divided into two modes: Ligand-Free (LF) and Ligand-Bound (LB) modes. The LF mode provides the shape of the deep and druggable concavity where the core scaffold can bind. The LB mode searches the deep concavity around the bound ligand. Thus, P2C is useful for identifying and designing desirable compounds in Structure-Based Drug Design (SBDD). AVAILABILITY AND IMPLEMENTATION: Pocket to Concavity is freely available at https://github.com/genki-kudo/Pocket-to-Concavity. This tool is implemented in Python3 and Fpocket2.
Genki Kudo, Takumi Hirao, Ryunosuke Yoshino, Yasuteru Shigeta, Takatsugu Hirokawa
Bioinform.2