The development of analogues with increased potency, enhanced physicochemical qualities, and more selectivity is made possible by computational methods such as structure and analogue-based drug design methodologies. In this line, we also assist our clients in i) Selecting the best computational chemistry methods for their drug discovery initiatives, taking into account the availability of reported recognised chemicals and protein structures (crystal or homology models). ii) Efforts in drug discovery that include finding weakly binding fragments (from in vitro or NMR screening tests, for instance) that may be used as a basis for developing lead compounds. iii) De novo and structure-guided design techniques have been employed to create, develop, and find appropriate fragments that blend in with the target’s active site’s three-dimensional structure. iv) Projects including crystal/homology modelling, which serve as a starting point for corresponding hit identification or hit/lead optimisation techniques. v) Analog-based drug design techniques (without a target structure); these techniques begin with the extraction and gathering of previously published SAR data points, followed by an understanding of activity cliffs and the eventual selection of an appropriate dataset to serve as the basis for the relevant Hit identification or Hit/lead optimisation. vi) projects in cheminformatics that include obtaining and analysing data, searching for similarities in two and three dimensions as well as shape, evaluating structural alerts, and creating new analogues.