LAUSR

BACKGROUND Herbicide use has been a great add-on in agriculture, aiding weed management in crop fields, thereby escalating crop production. However, the development of resistance in weeds against the existing herbicides became a setback. The development of herbicide resistance compels the agrochemical industries to replace the existing herbicide with noble agrochemicals. Developing new herbicide molecules through traditional methods is time-consuming and cost-prohibitive. The use of high-throughput virtual screening (HTVS) of physicochemical properties, de novo design and combinatorial design of molecules with cutting-edge computational methods is an alternative to the traditional techniques in lead molecule discovery. The lack of optimal physicochemical criteria for screening herbicide-like molecules has become a hindrance in the process. RESULTS In this study, physicochemical parameters (molecular weight, aromatic atoms, rotatable bonds, hydrogen-bonding capacity, topological polar surface area aka TPSA, polarity, and solubility) of known herbicide molecules have been studied and evaluated, and optimal criteria have been proposed for target specific herbicides. Properties like molecular weight and hydrogen bond acceptor atoms tend to have higher values, but the range of hydrogen bond donor atoms is relatively lower. These are distinguishable characteristics in herbicides when compared with oral drugs. Significant variations in the optimal physicochemical parameters between herbicides of different groups (targeting weeds with different Modes of Action) have been observed. CONCLUSION The proposed parameters for respective target sites could be used as filters for In-silico screening, designing and developing of target-specific lead herbicide molecules. This article is protected by copyright. All rights reserved.