Schneider G, Baringhaus K H (2013) De novo design: From models to molecules. In: De Novo Molecular Design (ed. Schneider G) Wiley-VCH, Weinheim, 1-56Schneider G, Baringhaus K-H. "De Novo Design: From Models to Molecules." De novo Molecular Design. Weinheim: John Wiley & Sons; ...
de novo molecular designdrug designdrug discoverymachine﹍earningmolecular modelingmedicinal chemistrymolecular design cyclestructure゛ctivity relationshipsNeisseria polysaccharea amylosucrase (NpAS), a transglucosidase of glycoside hydrolase family 13, is a hydrolase and glucosyltransferase that catalyzes the ...
从头设计的结果是考虑更少的分子,通过更有效地遍历化学空间达到最佳的分子结构。 3.分子设计 3.1评估从头分子设计的方法 为了一致地评估自动生成化学结构的方法的进展,建立评估标准的基准是至关重要的。 从头设计方法通常是通过其在独立的任务上的表现来评估的,如进行最大程度类药性的定量(QED)或计算辛醇-水分配系数(...
Combining de novo molecular design with semiempirical protein–ligand binding free energy calculation Semi-empirical quantum chemistry methods estimate the binding free energies of protein鈥搇igand complexes. We present an integrated approach combining the ... M Iff,K Atz,C Isert,... - 《Rsc ...
This chapter describes the properties and structures of the systems having such activities, and therefore properly termed as de novo protein-synthesizing ... B Nisman,J Pelmont - 《Progress in Nucleic Acid Research & Molecular Biology》 被引量: 19发表: 1964年 De novo design of anti-variant CO...
with the aim of reducing the overall cost of learning. Here we demonstrate the application of curriculum learning for drug discovery. We implement curriculum learning in the de novo design platform REINVENT, and apply it to illustrative molecular design problems of different complexities. The results...
Chemical creativity in the design of new synthetic chemical entities (NCEs) with drug-like properties has been the domain of medicinal chemists. Here, we explore the capability of a chemistry-savvy machine intelligence to generate synthetically accessibl
This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties. We demonstrate how this model ca
This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties. We demonstrate how this model can execute a range of tasks such as generating ...
Deep learning is improving and changing the process of de novo molecular design at a rapid pace. In recent years, great progress has been made in drug discovery and development by using deep generative models for de novo molecular design. However, most of the existing methods are string-based...