A method includes receiving one input feature and one output feature of importance of polymers used to stabilize a protein. A set of polymers from a library are identified based on the input feature and the output feature of importance that are applied to a machine learning model. Data for each polymer in the library includes features for each polymer and reagents for stabilizing the protein. Each polymer in the identified set is used to stabilize samples of the protein in well plates in a well plate array based on the reagents from the library data in the identified set. A score for each sample of the protein is assigned by comparing the measured output feature from the well plates corresponding to the identified set to the output feature of importance. The samples of the protein are identified having scores higher than a predefined threshold.

Method, device and medium are directed to providing a method for generating three-dimension molecules. The method comprises obtaining a molecular shape of a three-dimension molecule for a drug, wherein the molecular shape is represented by a three-dimension image and generating a plurality of fragments of the three-dimension molecule based on the molecular shape. The method further comprises generating the three-dimension molecule by connecting the plurality of fragments. The method may be used to design high quality drugs for specific protein pockets efficiently and speed up the process of drug development and reduce the cycle of drug development. Furthermore, since the method utilizes large-scale non-experimental data, the method may not rely on expensive experimental data and docking simulation which is time consuming. Additionally, the method utilizes the three-dimension interaction information between molecules and pockets to generate drug molecules, and thus the quality of generated drug molecules can be improved.

Method, device and medium are directed to providing a method for generating three-dimension molecules. The method comprises obtaining a molecular shape of a three-dimension molecule for a drug, wherein the molecular shape is represented by a three-dimension image and generating a plurality of fragments of the three-dimension molecule based on the molecular shape. The method further comprises generating the three-dimension molecule by connecting the plurality of fragments. The method may be used to design high quality drugs for specific protein pockets efficiently and speed up the process of drug development and reduce the cycle of drug development. Furthermore, since the method utilizes large-scale non-experimental data, the method may not rely on expensive experimental data and docking simulation which is time consuming. Additionally, the method utilizes the three-dimension interaction information between molecules and pockets to generate drug molecules, and thus the quality of generated drug molecules can be improved.

A protein composition including TorsinA or TorsinA mutant, LULL1, and a nanobody obtained by immunization using TorsinA and LULL1 is used to grow complex crystals, and three dimensional structures are determined using x-ray data of the crystals. A creening platform is built based on the determined three dimensional structures for designing a drug lead to cure dystonia.

Provided are drug-transport metabolomics profile assessments and therapies.

The present invention relates to a method for identifying one or more compounds specifically binding to a target structure of a given diseased tissue in an individual, said method comprises the determination of the binding affinity of a number of compounds to the one or more docking spaces of a mutated gene identified in the individual and identifying one or more compounds specifically binding to the mutated protein. Further, the present invention relates to a computer program comprising instructions which cause the computer to carry out several steps of the method.

The invention is concerned with compounds, pharmaceutical compositions, screening methods, and therapeutic methods for preventing or reducing a human immunodeficiency virus type-1 (HIV-1) infection and/or propagation associated with dendritic cell immunoreceptor (DCIR). Described herein are compounds which bind on at least one three-dimensional cavity of the DCIR, the cavity(ies) being involved in the interaction between HIV-1 and DCIR. Also described are screening methods for identifying active inhibitors and method of using such inhibitors for the prevention or treatment of virus infections, and more particularly for reducing human immunodeficiency virus type-1 (HIV-1) binding, entry and/or replication in human cells.

Methods for data storage on polymers are provided. In various embodiments, an erasure error correcting code is selected. Input data is read from an input file. The erasure error correcting code is applied to the input data to generate a code word. The code word is encoded according to a chemical alphabet. A number of cycles required for synthesis is determined for the code word. The encoded code word is screened according to the number of cycles. The code word is retained where passing the screening.

Methods for data storage on polymers are provided. In various embodiments, an erasure error correcting code is selected. Input data is read from an input file. The erasure error correcting code is applied to the input data to generate a code word. The code word is encoded according to a chemical alphabet. A number of cycles required for synthesis is determined for the code word. The encoded code word is screened according to the number of cycles. The code word is retained where passing the screening.

A system and method for testing of active molecules using simulation of skin membrane have been provided. The present disclosure provides a molecular level model of the skins upper protective layer Stratum-Corneum. The systems consist of a molecular model of the skins upper layer stratum corneum and permeate molecules. A protocol have been developed to perform molecular dynamics simulations which can be automated. The system predicts the permeability, partition coefficient and diffusivity of different active molecules like drugs and cosmetics through mentioned skin model using multiple molecule in single window constrained molecular dynamics simulations.