NSTL国家科技图书文献中心

1. Computer aided formulation design based on molecular dynamics simulation: Detergents with fragrance NSTL国家科技图书文献中心

Yan Qi | Lifeng Zhao ... - 《Computers & Chemical Engineering》 - 2025,192(Jan.) - 108919.1～108919.16 - 共16页

摘要：Computer-aided formulation design is a | methods and tools suitable for computer-based | applications to assist in formulation (product) design. In | this paper, molecular* dynamics simulation and* | molecular dynamic simulation applied to study the

关键词： Molecular dynamics simulation | Surfactant | Formulation design | Computer aided molecular design | Bayesian neural network

2. Docking and Pharmacophore Methods in Drug Discovery NSTL国家科技图书文献中心

Yaquan Cao - 《Chemistry Select》 - 2025,10(24) - n/a～n/a - 共16页

摘要：Abstract Computer‐aided* drug design (CADD* | drug design and biochemistry. By leveraging computer | design and virtual screening. While molecular docking | guides the design, optimization, screening, and other | sophisticated simulation and computational methods. Molecular

关键词： Computer‐aided drug design | Drug screening | Molecular docking | New drug discovery

3. Design,Synthesis,Evaluation,and Molecular Dynamics Simulation of SARS-CoV-2 Mpro Inhibitors NSTL国家科技图书文献中心

Qinghua Yang | Keli Zong ... - 《ACS medicinal chemistry letters》 - 2025,16(4) - 668～674 - 共7页

摘要： modifcation of the P4 fragment.Using a computer-aided* drug* | design(CADD)approach,11 novel compounds were identifed | based on molecular* docking scores,binding free energy* | molecular dynamics(MD)simulations demonstrated signifcant | COVID-19,caused by SARS-CoV-2,is a highly

关键词： SARS-CoV-2 M~(pro)inhibitors | COVID-19 therapeutics | nirmatrelvir | computer-aided drug design | molecular dynamics simulations

4. Improved thermostability of maltooligosyl trehalose hydrolase by computer-aided rational design NSTL国家科技图书文献中心

Xing, Rufan | Zhang, Hengwei ... - 《Systems Microbiology and Biomanufacturing》 - 2025,5(1) - 347～356 - 共10页

摘要： efficiency of the enzyme. The molecular* dynamics simulation* | Trehalose is a widely used and safe natural | disaccharide. Maltooligosyl trehalose hydrolase(MTHase) is | one of the key enzymes for trehalose preparation by | double enzyme method using starch or dextrin as

关键词： Maltooligosyl trehalose hydrolase | Thermalstability | Computer-aided design | Molecular dynamics simulation

5. Design, synthesis, biological evaluation, and X-ray single crystal structure of novel computer-aided-drug-designbased α-mangostin derivatives: Multifunctional ligands against Alzheimer's disease NSTL国家科技图书文献中心

Chen, Quanzhen | Li, Xiangyu ... - 《Archiv der Pharmazie》 - 2025,358(3) - e2400671～e2400671 - 共17页

摘要： computer-aided-drug-design (CADD). Both theoretical | Multifunctional ligand design* strategy may be* | as the lead compound for the design* and synthesis* | a promising approach for the treatment of | Alzheimer's disease (AD). alpha-Mangostin (alpha-M), a

关键词： Alzheimer's disease | computer-aided-drug-design | molecular dynamics | single crystal diffraction | alpha-mangostin derivatives

6. High performance-oriented computer aided drug design approaches in the exascale era NSTL国家科技图书文献中心

Rizzi, Andrea | Mandelli, Davide - 《Expert opinion on drug discovery》 - 2025,20(3) - 391～400 - 共10页

摘要：) machines are being installed worldwide. Computer-aided | learning (ML)-aided* techniques for the design of small* | drug design* (CADD) is one of the fields of* | computer architectures. Specifically, the authors focus | unprecedented predictive power to design* novel ligands*

关键词： Artificial intelligence | computer aided drug design | exascale computing | high performance computing | molecular simulations

7. A multiplex fluorescent microsphere immunochromatography assay for simultaneous detection of phorate, fenthion, and profenofos NSTL国家科技图书文献中心

Lu, Qianqian | Guo, Lingling ... - 《Food Chemistry》 - 2025,471(Apr.15) - 1.1～1.10 - 共10页

摘要： importance. In this study, computer-aided molecular design | was firstly applied to design* the specific haptens* | The mass production and use of | organophosphorus pesticides (OPs) have led to a threat to human | health. Therefore, establishing a sensitive, rapid, and

关键词： Phorate | Fenthion | Profenofos | Monoclonal antibody | Immunochromatographic assay | IMMUNOASSAY

8. A divide-and-conquer solution for the closest-pair problem in computer-aided MOF assembly NSTL国家科技图书文献中心

Li, Hui | Sun, Bixia ... - 《Computational Materials Science》 - 2025,248 - 共10页

摘要：In large-scale, computer-aided* assembly of* | can be applied in other computer-aided* material* | impact the molecular* adsorption properties and modify* | design fields, such as drug molecule construction and | nanomaterial design.

关键词： Naive search | Divide-and-conquer | Closest-pair problem | Greedy search | MOFs

9. Importance of Computer-aided Drug Design in Modern Pharmaceutical Research NSTL国家科技图书文献中心

Uma Agarwal | Rajiv Tonk ... - 《Current drug discovery technologies》 - 2025,22(3) - 132～143 - 共12页

摘要：Background: Computer-aided* Drug Design (CADD* | Computer- aided Drug and Design (CADD) and its | pharmaceutical research and computer-aided* drug design, with a* | screening (HTS). Conclusion: Computer-aided drug design | design strategies can include molecular docking

关键词： Computer-aided drug design | ligand-based drug design | structure-based drug design | biomolecules | high-throughput screening | bioactive compounds.

10. Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning NSTL国家科技图书文献中心

Tan, Shuoyan | Chen, Zhenglu ... - 《Wiley Interdisciplinary Reviews.Computational Molecular Science》 - 2025,15(2) - 共25页

摘要： overview of recent representative computer-aided* drug* | -based design* strategies. This review provides an* | design studies focused on PROTACs. We highlight how the | , molecular* modeling techniques, machine learning algorithms* | rational design* of PROTACs.*

摘要：Computer-aided formulation design is a | methods and tools suitable for computer-based | applications to assist in formulation (product) design. In | this paper, molecular* dynamics simulation and* | molecular dynamic simulation applied to study the

关键词： Molecular dynamics simulation | Surfactant | Formulation design | Computer aided molecular design | Bayesian neural network

摘要：Abstract Computer‐aided* drug design (CADD* | drug design and biochemistry. By leveraging computer | design and virtual screening. While molecular docking | guides the design, optimization, screening, and other | sophisticated simulation and computational methods. Molecular

关键词： Computer‐aided drug design | Drug screening | Molecular docking | New drug discovery

摘要： modifcation of the P4 fragment.Using a computer-aided* drug* | design(CADD)approach,11 novel compounds were identifed | based on molecular* docking scores,binding free energy* | molecular dynamics(MD)simulations demonstrated signifcant | COVID-19,caused by SARS-CoV-2,is a highly

关键词： SARS-CoV-2 M~(pro)inhibitors | COVID-19 therapeutics | nirmatrelvir | computer-aided drug design | molecular dynamics simulations

摘要： efficiency of the enzyme. The molecular* dynamics simulation* | Trehalose is a widely used and safe natural | disaccharide. Maltooligosyl trehalose hydrolase(MTHase) is | one of the key enzymes for trehalose preparation by | double enzyme method using starch or dextrin as

关键词： Maltooligosyl trehalose hydrolase | Thermalstability | Computer-aided design | Molecular dynamics simulation

摘要： computer-aided-drug-design (CADD). Both theoretical | Multifunctional ligand design* strategy may be* | as the lead compound for the design* and synthesis* | a promising approach for the treatment of | Alzheimer's disease (AD). alpha-Mangostin (alpha-M), a

关键词： Alzheimer's disease | computer-aided-drug-design | molecular dynamics | single crystal diffraction | alpha-mangostin derivatives

摘要：) machines are being installed worldwide. Computer-aided | learning (ML)-aided* techniques for the design of small* | drug design* (CADD) is one of the fields of* | computer architectures. Specifically, the authors focus | unprecedented predictive power to design* novel ligands*

关键词： Artificial intelligence | computer aided drug design | exascale computing | high performance computing | molecular simulations

摘要： importance. In this study, computer-aided molecular design | was firstly applied to design* the specific haptens* | The mass production and use of | organophosphorus pesticides (OPs) have led to a threat to human | health. Therefore, establishing a sensitive, rapid, and

关键词： Phorate | Fenthion | Profenofos | Monoclonal antibody | Immunochromatographic assay | IMMUNOASSAY

摘要：In large-scale, computer-aided* assembly of* | can be applied in other computer-aided* material* | impact the molecular* adsorption properties and modify* | design fields, such as drug molecule construction and | nanomaterial design.

关键词： Naive search | Divide-and-conquer | Closest-pair problem | Greedy search | MOFs

摘要：Background: Computer-aided* Drug Design (CADD* | Computer- aided Drug and Design (CADD) and its | pharmaceutical research and computer-aided* drug design, with a* | screening (HTS). Conclusion: Computer-aided drug design | design strategies can include molecular docking

关键词： Computer-aided drug design | ligand-based drug design | structure-based drug design | biomolecules | high-throughput screening | bioactive compounds.

摘要： overview of recent representative computer-aided* drug* | -based design* strategies. This review provides an* | design studies focused on PROTACs. We highlight how the | , molecular* modeling techniques, machine learning algorithms* | rational design* of PROTACs.*

关键词： computational methods | machine learning | molecular dynamics simulation | molecular modeling | PROTAC | virtual screening

4008-161-200 800-990-8900

国家科技图书文献中心

摘要：Computer-aided formulation design is a | methods and tools suitable for computer-based | applications to assist in formulation (product) design. In | this paper, molecular dynamics simulation and | molecular dynamic simulation applied to study the

关键词： Molecular dynamics simulation | Surfactant | Formulation design | Computer aided molecular design | Bayesian neural network

摘要：Abstract Computer‐aided drug design (CADD | drug design and biochemistry. By leveraging computer | design and virtual screening. While molecular docking | guides the design, optimization, screening, and other | sophisticated simulation and computational methods. Molecular

关键词： Computer‐aided drug design | Drug screening | Molecular docking | New drug discovery

摘要： modifcation of the P4 fragment.Using a computer-aided drug | design(CADD)approach,11 novel compounds were identifed | based on molecular docking scores,binding free energy | molecular dynamics(MD)simulations demonstrated signifcant | COVID-19,caused by SARS-CoV-2,is a highly

关键词： SARS-CoV-2 M~(pro)inhibitors | COVID-19 therapeutics | nirmatrelvir | computer-aided drug design | molecular dynamics simulations

摘要： efficiency of the enzyme. The molecular dynamics simulation | Trehalose is a widely used and safe natural | disaccharide. Maltooligosyl trehalose hydrolase(MTHase) is | one of the key enzymes for trehalose preparation by | double enzyme method using starch or dextrin as

关键词： Maltooligosyl trehalose hydrolase | Thermalstability | Computer-aided design | Molecular dynamics simulation

摘要： computer-aided-drug-design (CADD). Both theoretical | Multifunctional ligand design strategy may be | as the lead compound for the design and synthesis | a promising approach for the treatment of | Alzheimer's disease (AD). alpha-Mangostin (alpha-M), a

关键词： Alzheimer's disease | computer-aided-drug-design | molecular dynamics | single crystal diffraction | alpha-mangostin derivatives

摘要：) machines are being installed worldwide. Computer-aided | learning (ML)-aided techniques for the design of small | drug design (CADD) is one of the fields of | computer architectures. Specifically, the authors focus | unprecedented predictive power to design novel ligands

关键词： Artificial intelligence | computer aided drug design | exascale computing | high performance computing | molecular simulations

摘要： importance. In this study, computer-aided molecular design | was firstly applied to design the specific haptens | The mass production and use of | organophosphorus pesticides (OPs) have led to a threat to human | health. Therefore, establishing a sensitive, rapid, and

关键词： Phorate | Fenthion | Profenofos | Monoclonal antibody | Immunochromatographic assay | IMMUNOASSAY

摘要：In large-scale, computer-aided assembly of | can be applied in other computer-aided material | impact the molecular adsorption properties and modify | design fields, such as drug molecule construction and | nanomaterial design.

关键词： Naive search | Divide-and-conquer | Closest-pair problem | Greedy search | MOFs

摘要：Background: Computer-aided Drug Design (CADD | Computer- aided Drug and Design (CADD) and its | pharmaceutical research and computer-aided drug design, with a | screening (HTS). Conclusion: Computer-aided drug design | design strategies can include molecular docking

关键词： Computer-aided drug design | ligand-based drug design | structure-based drug design | biomolecules | high-throughput screening | bioactive compounds.

摘要： overview of recent representative computer-aided drug | -based design strategies. This review provides an | design studies focused on PROTACs. We highlight how the | , molecular modeling techniques, machine learning algorithms | rational design of PROTACs.

关键词： computational methods | machine learning | molecular dynamics simulation | molecular modeling | PROTAC | virtual screening

4008-161-200 800-990-8900

国家科技图书文献中心

摘要：Computer-aided formulation design is a | methods and tools suitable for computer-based | applications to assist in formulation (product) design. In | this paper, molecular* dynamics simulation and* | molecular dynamic simulation applied to study the

摘要：Abstract Computer‐aided* drug design (CADD* | drug design and biochemistry. By leveraging computer | design and virtual screening. While molecular docking | guides the design, optimization, screening, and other | sophisticated simulation and computational methods. Molecular

摘要： modifcation of the P4 fragment.Using a computer-aided* drug* | design(CADD)approach,11 novel compounds were identifed | based on molecular* docking scores,binding free energy* | molecular dynamics(MD)simulations demonstrated signifcant | COVID-19,caused by SARS-CoV-2,is a highly

摘要： efficiency of the enzyme. The molecular* dynamics simulation* | Trehalose is a widely used and safe natural | disaccharide. Maltooligosyl trehalose hydrolase(MTHase) is | one of the key enzymes for trehalose preparation by | double enzyme method using starch or dextrin as

摘要： computer-aided-drug-design (CADD). Both theoretical | Multifunctional ligand design* strategy may be* | as the lead compound for the design* and synthesis* | a promising approach for the treatment of | Alzheimer's disease (AD). alpha-Mangostin (alpha-M), a

摘要：) machines are being installed worldwide. Computer-aided | learning (ML)-aided* techniques for the design of small* | drug design* (CADD) is one of the fields of* | computer architectures. Specifically, the authors focus | unprecedented predictive power to design* novel ligands*

摘要： importance. In this study, computer-aided molecular design | was firstly applied to design* the specific haptens* | The mass production and use of | organophosphorus pesticides (OPs) have led to a threat to human | health. Therefore, establishing a sensitive, rapid, and

摘要：In large-scale, computer-aided* assembly of* | can be applied in other computer-aided* material* | impact the molecular* adsorption properties and modify* | design fields, such as drug molecule construction and | nanomaterial design.

摘要：Background: Computer-aided* Drug Design (CADD* | Computer- aided Drug and Design (CADD) and its | pharmaceutical research and computer-aided* drug design, with a* | screening (HTS). Conclusion: Computer-aided drug design | design strategies can include molecular docking

摘要： overview of recent representative computer-aided* drug* | -based design* strategies. This review provides an* | design studies focused on PROTACs. We highlight how the | , molecular* modeling techniques, machine learning algorithms* | rational design* of PROTACs.*