International Business Machines Corporation

King Abdulaziz City for Science and Technology

Hans Werner Horn

Julia Elizabeth Rice

William Clarence Swope

James L Hedrick

Daniel Joseph Coady

Blake G Fitch

Peter Martin Schwarz

Kazuki Fukushima

Michael C Pitman

Laura Myers Haas

Wolfgang Huber

Alan Ronald Bays

Gavin O Jones

Jeannette M Garcia

Phillip Joe Brock

Fares D Alsewailem

Kumar R Virwani

Hamid A Almegren

Jeannette M O'Brien

Abdullah M Alabdulrahman

Andreas Kraemer

A poly(aryl ether sulfone) of low polydispersity containing no detectable cyclic polymer byproduct was prepared by melt polymerization without catalyst, solvent, and base. The poly(aryl ether sulfone) can be used without further purification for the manufacture of articles. A melt composition for fabricating an article comprises the poly(aryl ether sulfone) and, optionally, one or more additives.

Methods of forming poly(aryl ether sulfone)s and articles therefrom

Polyhexahydrotriazine (PHT) film layers are formed by a process comprising heating a first mixture comprising i) a solvent, ii) paraformaldehyde, and iii) a diamine monomer comprising two primary aromatic amine groups at a temperature of about 20&#xb0; C. to less than 150&#xb0; C. This heating step forms a stable polyhemiaminal (PHA) in solution, which can be cast on a surface of a substrate, thereby forming an initial film layer comprising the PHA. The initial film layer is heated at a temperature of 180&#xb0; C. to about 280&#xb0; C., thereby converting the PHA film layer to a PHT film layer. Young's moduli of about 8 GPA to about 14 GPA have been observed for the PHT film layers.

Methods of preparing polyhemiaminals and polyhexahydrotriazines

A salt catalyst comprises an ionic complex of i) a nitrogen base comprising one or more guanidine and/or amidine functional groups, and ii) an oxoacid comprising one or more active acid groups, the active acid groups independently comprising a carbonyl group (C&#x2550;O), sulfoxide group (S&#x2550;O), and/or a phosphonyl group (P&#x2550;O) bonded to one or more active hydroxy groups; wherein a ratio of moles of the active hydroxy groups to moles of the guanidine and/or amidine functional groups is greater than 0 and less than 2.0. The salt catalysts are capable of catalyzing ring opening polymerization of cyclic carbonyl compounds.

Methods of ring opening polymerization and catalysts therefor

A field-based similarity search system includes an input device which inputs a query molecule, and a processor which partitions a conformational space of the query molecule into a fragment graph including an acyclic graph including plural fragment nodes connected by rotatable bond edges, computes a property field on fragment pairs of fragments of the query molecule from the fragment graph, the property field including a local approximation of a property field of the query molecule, constructs a set of features of the fragment pairs based on the property field, the features including a set of local, rotationally invariant, and moment-based descriptors generated from all conformations of the fragment graph of the query molecule, and weights the descriptors according to importance as perceived from a training set of descriptors to generate a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys.

Field-based similarity search system and method

A method comprises forming a reaction mixture comprising a terephthalate polyester, a glycol comprising 2 to 5 carbons, and an amidine organocatalyst; and heating the reaction mixture at a temperature of about 120&#xb0; C. or more to depolymerize the terephthalate polyester, thereby forming a terephthalate reaction product comprising a monomeric dihydroxy terephthalate diester; wherein the terephthalate reaction product contains terephthalate oligomers in an amount less than the amount of terephthalate oligomers that would result from i) substituting the amidine organocatalyst with an equimolar amount of a guanidine catalyst and ii) depolymerizing the terephthalate polyester under otherwise identical reaction conditions.

Methods of depolymerizing terephthalate polyesters

A method and apparatus for capturing annotations about database material in a way that allows queries with conditions or predicates on both the database material and the annotations. Database material may be text, computer programs, graphics, audio, spreadsheets, or any other material which may be stored and indexed. Database material may be in one or multiple sources, and annotations may be stored together with the original material or in a separate store. Annotations can be used to capture information such as additional facts about the database material, the opinions and judgments of experts about the database material, and/or links to other related material. Annotations may be captured in a structured form to enhance queryability and semantic interpretation.

System for annotating a data object by creating an interface based on a selected annotation structure

A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.

A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.

The virtual screening of a database of molecules is based on explicit three-dimensional molecular superpositions. The torsional flexibility of the database molecules is taken fully into account, and an arbitrary number of conformation-dependent molecular features may be considered. A fragmentation-reassembly approach is utilized, which allows for an efficient sampling of the conformational space. A fast clique-based pattern-matching algorithm generates alignments of pairs of adjacent molecular fragments on the (rigid) query molecule that are subsequently reassembled to complete database molecules. Using conventional molecular features (hydrogen bond donors and acceptors, charges, and hydrophobic groups), it is possible to rapidly produce accurate alignments of medium-sized drug-like molecules. Examples with a test database containing a diverse set of 1780 drug-like molecules (including all conformers) show that average query processing times of the order of 0.1 seconds per molecule can be achieved on a PC, depending on the size of the query molecule.

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San Jose, CA, United States of America

Hans Werner Horn