Abstract: A processor implemented method of evaluating at least one potential tastant from a plurality of tastants is provided. The processor implemented method includes at least one of: receiving, information associated with a plurality of molecular activities; generating, a plurality of data-based models based on the known taste index associated with at least one tastant and information from associated molecular structure/descriptors; classifying, a new molecule based on the generated data-based models for the at least one tastant; screening, the one or more classified new molecules in an applicability domain of the generated data-based models based on the physics-based models by at least one molecular modeling technique; and evaluating, the at least one potential tastant from the screened molecules based on at least one of a bioavailability and a toxicity. In an embodiment, the plurality of molecular activities corresponds to a taste index and a binding energy.

Abstract: A method and system for in-silico testing of actives on human skin is described. The present invention discloses a micro and macroscopic level model of the skins upper protective layer Stratum-Corneum. The invention presents a multi-scale modeling framework for the calculation of diffusion and release profile of different actives like drugs, particles and cosmetics through developed skin model using molecular dynamics simulations and computational fluid dynamics approach. The systems consist of a molecular model of the skin's upper layer stratum corneum and permeate molecules. The system also consists of a macroscopic transport model of stratum corneum. The transport model is used to generate the release profile of the active molecule.

Abstract: Conventional systems and methods limit their approaches for simpler stratum corneum (SC) model and approximated parameters and thus lacked in understanding of electroporation. Further, these approaches limit their capabilities to a specific phenomenon either molecular of macroscopic level permeation, and flux and cumulative release profiles could not be obtained using molecular models due to their limitations with respect to time and length scales. Conventional simulation studies also lack in designing electroporation experimental protocols which require selection of multiple pulse parameters. Embodiments of the present disclosure provide systems and methods for in-silico design of skin electroporation parameters; wherein skin lipids membrane are simulated for calculation of physical properties such as diffusion coefficient. Further, macroscopic diffusion is simulated during electroporation and flux and cumulative release profiles of actives are computed.

Abstract: A processor implemented method of evaluating at least one potential tastant from a plurality of tastants is provided. The processor implemented method includes at least one of: receiving, information associated with a plurality of molecular activities; generating, a plurality of data-based models based on the known taste index associated with at least one tastant and information from associated molecular structure/descriptors; classifying, a new molecule based on the generated data-based models for the at least one tastant; screening, the one or more classified new molecules in an applicability domain of the generated data-based models based on the physics-based models by at least one molecular modeling technique; and evaluating, the at least one potential tastant from the screened molecules based on at least one of a bioavailability and a toxicity. In an embodiment, the plurality of molecular activities corresponds to a taste index and a binding energy.

Abstract: There is a lack of knowledge about bridging the gap between the length and time scales of multiple phenomena related to transport across skin layers and structural changes in skin proteins (collagen, elastin, etc.). The embodiments herein provide a method and system for insilico design and testing of formulations using a physiochemical skin model, which provides a technical solution of integrating expertise in molecular modelling and macroscopic modelling techniques to provide a complete solution for formulation design. The present disclosure integrates phenomena's happening at different length and time scales using molecular, microscopic and macroscopic modelling techniques. The present subject matter incorporates expertise in diverse modelling techniques such as molecular modelling and macroscopic modelling and knowledge about bio-molecular systems and mechanical characterization of materials.

Abstract: A method and system for in-silico testing of actives on human skin is described. The present invention discloses a micro and macroscopic level model of the skins upper protective layer Stratum-Corneum. The invention presents a multi-scale modeling framework for the calculation of diffusion and release profile of different actives like drugs, particles and cosmetics through developed skin model using molecular dynamics simulations and computational fluid dynamics approach. The systems consist of a molecular model of the skin's upper layer stratum corneum and permeate molecules. The system also consists of a macroscopic transport model of stratum corneum. The transport model is used to generate the release profile of the active molecule.