PILOT: equivariant diffusion for pocket-conditioned <i>de novo</i> ligand generation with multi-objective guidance <i>via</i> importance sampling-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

PILOT: equivariant diffusion for pocket-conditioned de novo ligand generation with multi-objective guidance via importance sampling

Published:2024 Issue: Volume: Page:
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Cremer Julian¹²^ORCID,Le Tuan¹³^ORCID,Noé Frank³⁴,Clevert Djork-Arné¹^ORCID,Schütt Kristof T.¹^ORCID

Affiliation:

1. Machine Learning & Computational Sciences, Pfizer Worldwide R&D, Berlin, Germany

2. Computational Science Laboratory, Universitat Pompeu Fabra, PRBB, Spain

3. Department of Mathematics and Computer Science, Freie Universität Berlin, Germany

4. Microsoft Research AI4Science, Microsoft, Berlin, Germany

Abstract

Creating ligands that fit specific protein pockets and possess desired chemical properties is a key challenge in SBDD. Guided 3D diffusion models present a promising solution, offering precise ligand generation with tailored properties.

Funder

Horizon 2020 Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D4SC03523B

Reference41 articles.

1. The Process of Structure-Based Drug Design

2. A Structure-Based Drug Discovery Paradigm

3. Generating 3D molecules conditional on receptor binding sites with deep generative models

4. DeepFrag: a deep convolutional neural network for fragment-based lead optimization

5. A pocket-based 3D molecule generative model fueled by experimental electron density

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370

www.globalauthorid.com

TOP