Scope and Objectives:

The discovery of new therapeutic agents has increasingly relied on the integration of medicinal chemistry synthesis with computational approaches to accelerate the identification, optimization, and development of biologically active molecules. Recent advances in computational chemistry have significantly improved the efficiency of lead identification and optimization while reducing the cost and time associated with conventional drug discovery.

This Collection aims to highlight cutting-edge research at the interface of synthesis targeted medicinal chemistry and computational sciences, focusing on the rational design, synthesis, biological evaluation, and in silico optimization of novel therapeutic candidates. The collection will provide an interdisciplinary platform for chemists, computational scientists, pharmacologists, structural biologists, and pharmaceutical researchers to present innovative methodologies and discoveries that contribute to next-generation drug development.

The Collection welcomes original research articles, comprehensive reviews, mini-reviews, and perspective articles covering experimental and computational studies that address current challenges in medicinal chemistry and translational drug discovery.

Expected Impact

The proposed collection will serve as a comprehensive resource for emerging methodologies and recent advances in computationally guided medicinal chemistry. It is expected to attract high-quality submissions from international researchers and foster collaborations across academia, industry, and pharmaceutical research organizations. By combining experimental medicinal chemistry with computational approaches, the collection will contribute significantly to accelerating the development of safer and more effective therapeutic agents.

Specific Key Topics:

• Rational drug design and lead optimization

• Computer-aided drug design (CADD)

• Molecular docking and virtual screening

• Molecular dynamics simulations

• Density Functional Theory (DFT) applications in medicinal chemistry

• QSAR and 3D-QSAR modeling

• Pharmacophore modeling

• Artificial intelligence and machine learning in drug discovery

• Green medicinal chemistry

• Bioactive phytochemical

• Natural products as therapeutic leads

• Anticancer drug discovery

• Antimicrobial and antiviral drug development

• Neurodegenerative disease therapeutics

• Anti-inflammatory agents

• Metabolic disease therapeutics

• Protein–ligand interaction studies

• Drug-likeness and toxicity prediction

• Cheminformatics and bioinformatics in medicinal chemistry

• Computational studies supporting synthetic medicinal chemistry

• Novel heterocyclic compounds with therapeutic potential

• Nanomedicine and targeted drug delivery systems

Keywords: Targeted Medicinal Chemistry, Computational Drug Discovery & Design, Pharmacophore Studies, Synthetic Chemistry, Phytochemistry, Natural Product, Molecular Docking, Virtual Screening.

This Collection supports and amplifies research related to SDG 3, SDG 4, SDG 9, and SDG 12.

Green chemistry advances sustainable development by enabling innovative chemical processes that minimize toxicity, waste, and resource consumption. The International Conference on Green Chemistry and Sustainable Development brings together scientists, researchers, industry leaders, and policymakers from around the world to share innovations, research findings, and strategies for promoting environmentally friendly chemical practices. The conference focuses on advancing green technologies, reducing environmental impact, providing renewable energy solutions, waste management, and supporting global efforts toward sustainable economic and social development. It serves as a platform for collaboration, education, and the exchange of ideas aimed at building a greener and more sustainable future through responsible scientific practices and sustainable industrial development.

Homepage: https://www.acsfuo.org/abstract

Keywords:Sustainability, Renewable resources, Biodegradable materials, green chemistry, Waste reduction, Renewable energy, Eco-friendly processes

This Collection supports and amplifies research related to SDG 7, SDG 9, SDG 10, SDG 13, and SDG 15.