At the same time, if we wish to investigate ligand-receptor complexes and in general the dynamics and thermodynamics of biological systems, MD simulations represent one of the main computational resources and still remain the most representative technique for this kind of investigation. When the structure of a target protein is unknown, with only the amino acids sequence available, homology modelling techniques can be employed to build the 3D structure. Aiming, then, to reduce the computational burden, without loss of information, modern theoretical methods for selection of relevant configurations can be employed.
These tools can help the scientists to shorten the cycle of drug discovery, and thus make the process more cost-affordable.
Drug Design, Development and Therapy
Significant technological gains in hardware and software resources, algorithm design, as well as biological advances in identifying new drug targets, have made computer-assisted approaches the most valuable methods in pre-clinical research. As such, this Research Topic welcomes submissions from researchers in the field of computational drug discovery and design, including original research and review articles related to the in silico approaches used in Medicinal Chemistry.
Please note that computational studies must demonstrate a clear use in medicinal chemistry through comparison with experimental data and experimental validation. Important Note : All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
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Structure-based drug design
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