日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Data-Driven Design of PROTAC Linkers to Improve PROTAC Cell Membrane Permeability.

基于数据驱动的 PROTAC 连接子设计,以提高 PROTAC 细胞膜渗透性。

Murakami Yuki, Ishida Shoichi, Cho Nobuo, Yuki Hitomi, Ohta Masateru, Honma Teruki, Demizu Yosuke, Terayama Kei

Empowering federated learning for robust compound-protein interaction prediction across heterogeneous cross-pharma domains

增强联邦学习能力,实现跨异质药物领域的稳健化合物-蛋白质相互作用预测

Koyama, Takuto; Iwata, Hiroaki; Kojima, Ryosuke; Otsuka, Takao; Hasegawa, Aki; Lee, Seungeon; Ueda, Hiroshi; Morimoto, Toshiharu; Sasaki, Ryoko; Torimoto, Nao; Murakami, Sei; Tojo, Manabu; Honma, Teruki; Matsumoto, Shigeyuki; Okuno, Yasushi

A data-driven generative strategy to avoid reward hacking in multi-objective molecular design

一种避免多目标分子设计中奖励操纵的数据驱动生成策略

Yoshizawa, Tatsuya; Ishida, Shoichi; Sato, Tomohiro; Ohta, Masateru; Honma, Teruki; Terayama, Kei

Large language models open new way of AI-assisted molecule design for chemists

大型语言模型为化学家们开辟了人工智能辅助分子设计的新途径

Ishida, Shoichi; Sato, Tomohiro; Honma, Teruki; Terayama, Kei

Quantitative Structure-Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms

人半乳糖凝集素-3抑制剂的定量构效关系:来自量子化学相互作用能项的启示

Masuda, Tomohide; Watanabe, Chiduru; Kato, Koichiro; Honma, Teruki; Ohta, Masateru; Ikeguchi, Mitsunori

Precision spatiotemporal analysis of large-scale compound-protein interactions through molecular dynamics simulation

通过分子动力学模拟对大规模化合物-蛋白质相互作用进行精确的时空分析

Matsumoto, Shigeyuki; Isaka, Yuta; Kanada, Ryo; Ma, Biao; Araki, Mitsugu; Chiba, Shuntaro; Tokuhisa, Atsushi; Iwata, Hiroaki; Ishida, Shoichi; Akinaga, Yoshinobu; Terayama, Kei; Kojima, Ryosuke; Harada, Yohei; Takemura, Kazuhiro; Honma, Teruki; Kitao, Akio; Okuno, Yasushi

Discovery of a novel class NSD2 inhibitor for multiple myeloma with t(4;14)().

发现一种新型 NSD2 抑制剂,用于治疗伴有 t(4;14) 的多发性骨髓瘤。

Matsuoka Sae, Osada Naoki, Kubota Hirokazu, Kikuzato Ko, Koyama Hiroo, Sonoda Takeshi, Idei Akiko, Yoshida Minoru, Kikuchi Masaki, Umehara Takashi, Watanabe Chiduru, Honma Teruki, Yasui Hiroshi, Ikeda Sho, Takahashi Naoto, Nakasone Hideki, Kikuchi Jiro, Furukawa Yusuke

FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses

FMOe:用于分子操作环境的片段分子轨道方法预处理和可视化软件包及其在共价配体和金属蛋白分析中的应用

Moriwaki, Hirotomo; Kawashima, Yusuke; Watanabe, Chiduru; Kamisaka, Kikuko; Okiyama, Yoshio; Fukuzawa, Kaori; Honma, Teruki

Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations.

结合分子对接、分子动力学和片段分子轨道计算预测 SARS-CoV-2 主蛋白酶重定位药物奈非那韦的结合姿势和亲和力

Handa Yuma, Okuwaki Koji, Kawashima Yusuke, Hatada Ryo, Mochizuki Yuji, Komeiji Yuto, Tanaka Shigenori, Furuishi Takayuki, Yonemochi Etsuo, Honma Teruki, Fukuzawa Kaori

AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data

利用全球开放专利数据,通过人工智能驱动的非专利药物化合物分子生成。

Shimizu, Yugo; Ohta, Masateru; Ishida, Shoichi; Terayama, Kei; Osawa, Masanori; Honma, Teruki; Ikeda, Kazuyoshi