LiGen: A High Performance Workflow for Chemistry Driven de Novo Design-Reference-Cited by-同舟云学术

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LiGen: A High Performance Workflow for Chemistry Driven de Novo Design

Published:2013-05-28 Issue:6 Volume:53 Page:1518-1527
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Beccari Andrea R.¹²,Cavazzoni Carlo³,Beato Claudia²,Costantino Gabriele²

Affiliation:

1. Dompé R&D Centre, Dompé SpA, Via Campo di Pile, 67100 L’Aquila, Italy

2. Dipartimento di Farmacia, Università degli Studi di Parma, Viale Area delle Scienze, 27/A, 43100 Parma, Italy

3. CINECA, Via Manganelli 6/3, 40033 Casalecchio di Reno (BO), Italy

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci400078g

Reference37 articles.

1. Computer-based de novo design of drug-like molecules

2. De Novo Drug Design Using Multiobjective Evolutionary Graphs

3. Multi-Objective Optimization Methods in De Novo Drug Design

4. Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization

5. Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Cited by 45 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Enabling performance portability on the LiGen drug discovery pipeline;Future Generation Computer Systems;2024-09

2. GPU-optimized approaches to molecular docking-based virtual screening in drug discovery: A comparative analysis;Journal of Parallel and Distributed Computing;2024-04

3. High-throughput drug discovery on the Fujitsu A64FX architecture;Proceedings of the International Conference on High Performance Computing in Asia-Pacific Region Workshops;2024-01-11

4. Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative;International Journal of Molecular Sciences;2023-12-29

5. MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis–Trans Isomeric Structures;Journal of Chemical Information and Modeling;2023-12-15

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