Abstract
Polypharmacology plays an important role in drug discovery and polypharmacology drug strategies provide a novel path in drug design. However, to develop a polypharmacology drug with the desired profile remains a challenge. Previously, we developed a free web-accessible database called Multiple Target Ligand Database (MTLD, www.mtdcadd.com). Herein, the MTLD database has been updated, containing 2444 Multiple Target Ligands (MTLs) that bind with 21,424 binding sites from 18,231 crystal structures. Of the MTLs, 304 entries are approved drugs, and 1911 entries are drug-like compounds. Also, we added new functions such as multiple conditional search and linkage visualization. Through querying the updated database, extremely useful information for the development of polypharmacology drugs may be provided.
Highlights
Polypharmacology, which refers to a single drug acting on multiple targets through either a unique pathway or multiple pathways, is regarded as the main cause of severe side effects or toxicity of drugs [1,2,3]
The MTLD was updated based on datasets extracted from the PDB
The updated MTLD comprises 2444 Multiple Target Ligands (MTLs) that bind to 21,424 binding sites from 18,231 PDB structures
Summary
Polypharmacology, which refers to a single drug acting on multiple targets through either a unique pathway or multiple pathways, is regarded as the main cause of severe side effects or toxicity of drugs [1,2,3]. Owing to the exponential growth of molecular data and the rapid advancement in technologies, evidence is accumulating that polypharmacology is widespread, and important for the efficacy of drugs [4,5,6]. Several highly efficient drugs, such as salicylate [7], metformin [8] or gleevec [9] enhance therapeutic efficacy by acting on multiple targets simultaneously. Polypharmacology is recognized as a valuable new opportunity for drug discovery and development, opening novel avenues to rationally design the generation of more effective, less toxic, therapeutic agents [11]
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