Iterative-Molecular-Design

Figshare2025-10-13 更新2026-04-28 收录

逆向分子设计

计算化学优化

数据链接：

https://figshare.com/articles/dataset/Iterative-Molecular-Design/30341920 数据链接链接失效反馈

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资源简介：

A closed-loop framework using G-SchNet and XPaiNN for multi-objective inverse molecular design via iterative fine-tuning.

创建时间：

2025-10-13

Docking execution time.

分子对接

计算化学优化

CPU time and elapsed time in hours of docking 3,000 clean ligands of 3 molecular weight sets against 12 diverse receptors by AutoDock Vina and idock. idock outperforms AutoDock Vina by at least 8.69 t

NIAID Data Ecosystem100

Dataset: Molecular Simulations Assisted by an Artificial Intelligence Agent

AI增强分子模拟

计算化学优化

This Dataset is for the paper Molecular Simulations Assisted by an Artificial Intelligence Agent (ArIA). This set contains codes and full datasets used to reproduce the results...

B2FIND40

Acceleration of Inverse Molecular Design by Using Predictive Techniques

逆向分子设计

计算化学优化

This study addresses one of the most important drawbacks inherently related to molecular searches in chemical compound space by greedy algorithms such as Best First Search and Genetic Algorithm, i.e.,

Figshare2019-05-07 更新20

Support Information for Diversification of acridinium photocatalysts: property tuning and reactivities in model reactions

光催化剂设计

计算化学优化

These folders contain optimized geometries xyz and log files for 11 novel acridinium photocatalysts

DataCite Commons2025-02-05 更新50

Organocatalyzed Base-Controlled Enantiodivergent Synthesis of Inherently Chiral Saddle-shaped Eight-Membered Lactones

手性分子合成

计算化学优化

This folder /DFT_optimized_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Organocatalyzed Base-Controlled Enantiodive

NIAID Data Ecosystem30

Iterative-Molecular-Design

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