NATURE REVIEWS DRUG DISCOVERY 13(2): 105-121 (2014) doi:10.1038/nrd4163 The Role of Ligand Efficiency Measures in Drug Discovery
نویسندگان
چکیده
The judicious application of ligand or binding efficiencies, which quantify the molecular properties required to gain binding affinity for a drug target, is gaining traction in the selection and optimisation of fragments, hits, and leads. Retrospective analysis of recently marketed oral drugs shows that they frequently have highly optimised ligand efficiency values for their target. Optimising ligand efficiencies based on both molecular size and lipophilicity, when set in the context of the specific target, has the potential to ameliorate the molecular inflation that pervades current practice in medicinal chemistry, and to increase the developability of drug candidates.
منابع مشابه
Drug Discovery Acceleration Using Digital Microfluidic Biochip Architecture and Computer-aided-design Flow
A Digital Microfluidic Biochip (DMFB) offers a promising platform for medical diagnostics, DNA sequencing, Polymerase Chain Reaction (PCR), and drug discovery and development. Conventional Drug discovery procedures require timely and costly manned experiments with a high degree of human errors with no guarantee of success. On the other hand, DMFB can be a great solution for miniaturization, int...
متن کاملIn-silico Metabolome Target Analysis Towards PanC-based Antimycobacterial Agent Discovery
Mycobacterium tuberculosis, the main cause of tuberculosis (TB), has still remained a global health crisis especially in developing countries. Tuberculosis treatment is a laborious and lengthy process with high risk of non compliance, cytotoxicity adverse events and drug resistance in patient. Recently, there has been an alarming rise of drug resistant in TB. In this regard, it is an unmet need...
متن کاملComputational methods in drug discovery.
Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Str...
متن کامل