The Digital Era in Pharmaceutical Chemistry: Transforming Drug Design with Computational Methods

• Autor: Valdiviezo, Jesus
• Formato: artículo
• Fecha de Publicación: 2023
• Institución: Pontificia Universidad Católica del Perú
• Repositorio: Revistas - Pontificia Universidad Católica del Perú
• Lenguaje: español
• OAI Identifier: oai:revistaspuc:article/27677
• Enlace del recurso: http://revistas.pucp.edu.pe/index.php/quimica/article/view/27677
• Nivel de acceso: acceso abierto
• Materia: Drug design; computational chemistry; artificial intelligence; pharmacology; Diseño de medicamentos; Quimica computacional; inteligencia artificial; Farmacología

Drug design has significantly benefited from advancements in computational chemistry and neural networks. In this article, we explore the pivotal role played by computational chemistry techniques such as Density Functional Theory (DFT), Molecular Docking, and Molecular Dynamics (MD) in understanding and optimizing atomic and molecular-level interactions. Furthermore, we examine how the integration of neural networks has enhanced precision and efficiency in drug design. We present specific examples of research projects showcasing the synergy between these methods and highlighting substantial advances in the quest for effective medical solutions. Additionally, we discuss challenges and key considerations for continuing to progress in this multidisciplinary field.