A system and method that produces an accurate probability distribution representative of a target molecule that may be used in pharmacokinetics and analogous applications. A generator is seeded from a variational autoencoder during training and is then used after training in series with a second variational autoencoder to produce the probability distributions from molecular tensors.

A system and method that produces an accurate probability distribution representative of a target molecule that may be used in pharmacokinetics and analogous applications. A generator is seeded from a variational autoencoder during training and is then used after training in series with a second variational autoencoder to produce the probability distributions from molecular tensors.

The invention provides a novel integrated structure and system-based approach for drug target prediction that enables the large-scale discovery of new targets for existing drugs Novel computer-readable storage media and computer systems are also provided. Methods and systems of the invention use novel sequence order-independent structure alignment, hierarchical clustering, and probabilistic sequence similarity techniques to construct a probabilistic pocket ensemble (PPE) that captures even promiscuous structural features of different binding sites for a drug on known targets. The drug's PPE is combined with an approximation of the drug delivery profile to facilitate large-scale prediction of novel drug-protein interactions with several applications to biological research and drug development.

The present invention relates to a medicament design pocket of ODC. Based on the crystal structure of human ODC, the binding site area of putrescine and PLP ligand on the ODC homodimer interface is the medicament pocket, which is used for screening or designing or modifying inhibitors of human ODC, or screening or designing or modifying inhibitors of non-human ODC, or screening or designing or modifying protein inhibitor highly homologous to the binding site of putrescine and pyridoxal phosphate on the interface of ODC homodimer. The invention also provides the structure of the inhibitor and its application thereof. The technical solutions in the invention provide reliable theoretical basis for the research and development of human ODC, the prevention, treatment and diagnosis of tumors and pathogenic microbial infections, and the research and development and preparation of medicaments for the treatment of tumors or pathogenic microbial infections.

A method for determining a presence of at least one guest structure at a host structure. The method comprises a light-sensitive system receiving light from the host structure. The host structure hosts one or more optically active entities at at least one part of the host structure. The at least one part does not host the at least one guest structure. Furthermore, the optically active entities cause light emission from the at least one part. The method also comprises the light-sensitive system outputting a signal based on the received light a step of determining a light value based on the output signal. The light value indicates an amount of light from the host structure incident on the light-sensitive system. The method also comprises determining on the basis of the light value at least one of a quantity and a position of the at least one guest structure.

A method for determining a presence of at least one guest structure at a host structure. The method comprises a light-sensitive system receiving light from the host structure. The host structure hosts one or more optically active entities at at least one part of the host structure. The at least one part does not host the at least one guest structure. Furthermore, the optically active entities cause light emission from the at least one part. The method also comprises the light-sensitive system outputting a signal based on the received light a step of determining a light value based on the output signal. The light value indicates an amount of light from the host structure incident on the light-sensitive system. The method also comprises determining on the basis of the light value at least one of a quantity and a position of the at least one guest structure.

In an embodiment, agricultural intelligence computer system stores a digital model of nutrient content in soil which includes a plurality of values and expressions that define transformations of or relationships between the values and produce estimates of nutrient content values in soil. The agricultural intelligence computer receives nutrient content measurement values for a particular field at a particular time. The agricultural intelligence computer system uses the digital model of nutrient content to compute a nutrient content value for the particular field at the particular time. The agricultural intelligence computer system identifies a modeling uncertainty corresponding to the computed nutrient content value and a measurement uncertainty corresponding to the received measurement values. Based on the identified uncertainties, the modeled nutrient content value, and the received measurement values, the agricultural intelligence computer system computes an assimilated nutrient content value.

The invention provides methods, systems, and computer readable medium for detecting ploidy of chromosome segments or entire chromosomes, for detecting single nucleotide variants and for detecting both ploidy of chromosome segments and single nucleotide variants. In some aspects, the invention provides methods, systems, and computer readable medium for detecting cancer or a chromosomal abnormality in a gestating fetus.

The invention provides methods, systems, and computer readable medium for detecting ploidy of chromosome segments or entire chromosomes, for detecting single nucleotide variants and for detecting both ploidy of chromosome segments and single nucleotide variants. In some aspects, the invention provides methods, systems, and computer readable medium for detecting cancer or a chromosomal abnormality in a gestating fetus.

Hybrid alpha-amylases are provided that share a conserved 3D structure in whole or in part with a wild-type Termamyl-like α-amylase, e.g., a Bacillus amylase. In the hybrid, an N-terminal portion of a Termamyl-like α-amylase is replaced with sequences from an archae α-amylase. The sequence similarity between the two amylase sequences may be less than 60%. Conserving the wild-type 3D structure in the hybrid facilitates obtaining enzymatically active amylases. In one embodiment, one or both amylase sequences contribute residues to the B domain, resulting in particularly advantageous properties. For instance, replacement of the Ca.sup.2+ binding site in the B domain of the Termamyl-like α-amylase with a B domain sequence of an archae α-amylase that does not bind Ca.sup.2+ can produce a hybrid that is fully active in the absence of Ca.sup.2+.