Pharmacophore modeling is a computational technique in drug design that identifies the essential three-dimensional arrangement of chemical features a molecule must possess to interact effectively with a particular biological target, such as a receptor, enzyme, or transporter. A pharmacophore is an abstract represent…
Pharmacophore modeling is a computational technique in drug design that identifies the essential three-dimensional arrangement of chemical features a molecule must possess to interact effectively with a particular biological target, such as a receptor, enzyme, or transporter. A pharmacophore is an abstract representation of these key features, including hydrogen-bond donors and acceptors, hydrophobic regions, aromatic rings, and charged groups, together with their spatial relationships, rather than a specific chemical structure. By capturing the common features responsible for biological activity, pharmacophore models can be used to screen large compound libraries, predict which molecules are likely to bind a target, guide the optimization of lead compounds, and explore structure-activity relationships. The approach can be derived from a set of known active ligands or from the structure of the target's binding site, and it is a widely used tool in computer-aided drug discovery, complementing methods such as molecular docking and virtual screening. Within the scope of the In-vitro In-vivo In-silico Journal, this collection includes related computational and experimental drug-design work, including an overview of drug design progress across in silico, in vitro, and in vivo research. The page gathers peer-reviewed, open-access research relevant to computer-aided drug design, molecular modeling, and integrated approaches to discovery.
1 peer-reviewed article, ranked by relevance. Each links to its DOI.