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

Property-driven localization and characterization in deep molecular representations

基于性质的深度分子表征定位与表征

Cintas, Celia; Das, Payel; Ross, Jerret; Belgodere, Brian; Tadesse, Girmaw Abebe; Chenthamarakshan, Vijil; Born, Jannis; Speakman, Skyler

Accelerating drug target inhibitor discovery with a deep generative foundation model.

利用深度生成式基础模型加速药物靶点抑制剂的发现

Chenthamarakshan Vijil, Hoffman Samuel C, Owen C David, Lukacik Petra, Strain-Damerell Claire, Fearon Daren, Malla Tika R, Tumber Anthony, Schofield Christopher J, Duyvesteyn Helen M E, Dejnirattisai Wanwisa, Carrique Loic, Walter Thomas S, Screaton Gavin R, Matviiuk Tetiana, Mojsilovic Aleksandra, Crain Jason, Walsh Martin A, Stuart David I, Das Payel

An end-to-end deep learning framework for translating mass spectra to de-novo molecules

一种将质谱数据转化为从头分子结构的端到端深度学习框架

Litsa, Eleni E; Chenthamarakshan, Vijil; Das, Payel; Kavraki, Lydia E

A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening

迈向泛化能力的一小步:训练用于基于结构的虚拟筛选的机器学习评分函数

Scantlebury, Jack; Vost, Lucy; Carbery, Anna; Hadfield, Thomas E; Turnbull, Oliver M; Brown, Nathan; Chenthamarakshan, Vijil; Das, Payel; Grosjean, Harold; von Delft, Frank; Deane, Charlotte M

Accurate clinical toxicity prediction using multi-task deep neural nets and contrastive molecular explanations

利用多任务深度神经网络和对比分子解释进行准确的临床毒性预测

Sharma, Bhanushee; Chenthamarakshan, Vijil; Dhurandhar, Amit; Pereira, Shiranee; Hendler, James A; Dordick, Jonathan S; Das, Payel