A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking protocol. In addition to unique water desolvation energy terms, protein-ligand structural motifs leading to enhanced binding affinity are included: (1) hydrophobic enclosure where groups of lipophilic ligand atoms are enclosed on opposite faces by lipophilic protein atoms, (2) neutral-neutral single or correlated hydrogen bonds in a hydrophobically enclosed environment, and (3) five categories of charged-charged hydrogen bonds. The XP scoring function and docking protocol have been developed to reproduce experimental binding affinities for a set of 198 complexes (RMSDs of 2.26 and 1.73 kcal/mol over all and well-docked ligands, respectively) and to yield quality enrichments for a set of fifteen screens of pharmaceutical importance. Enrichment results demonstrate the importance of the novel XP molecular recognition and water scoring in separating active and inactive ligands and avoiding false positives.

/pdf/extra-precision-glide-docking-and-scoring-incorporating-a-2o3e7pl9pg.pdf

Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes

International Tables for X-Ray Crystallography (Published for the International Union of Crystallography.) Vol. 1: Symmetry Groups. Edited by Norman F. M. Henry and Kathleen Lonsdale. Pp. xi + 558. (Birmingham: Kynoch Press, 1952.) 105s.

/pdf/international-tables-for-x-ray-crystallography-1t8sk98xrd.pdf

International Tables for X-Ray Crystallography

Although fire is now rarely used in synthetic chemistry, it was not until Robert Bunsen invented the burner in 1855 that the energy from this heat source could be applied to a reaction vessel in a focused manner. The Bunsen burner was later superseded by the isomantle, oil bath, or hot plate as a source for applying heat to a chemical reaction. In the past few years, heating and driving chemical reactions by microwave energy has been an increasingly popular theme in the scientific community. This nonclassical heating technique is slowly moving from a laboratory curiosity to an established technique that is heavily used in both academia and industry. The efficiency of "microwave flash heating" in dramatically reducing reaction times (from days and hours to minutes and seconds) is just one of the many advantages. This Review highlights recent applications of controlled microwave heating in modern organic synthesis, and discusses some of the underlying phenomena and issues involved.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.200400655

Controlled microwave heating in modern organic synthesis.

2.3. [4 + 4] Cycloadditions 1058 2.4. Photocycloadditions of Aromatic Compounds 1058 2.4.1. Benzene Derivatives 1058 2.4.2. Condensed Aromatic Compounds 1060 3. Photochemical Rearrangements 1061 4. Cyclizations 1064 4.1. Pericyclizations 1064 4.2. Norrish−Yang Reaction 1066 5. Photochemical Extrusion of Small Molecules 1067 6. Photochemical Electron Transfer 1068 6.1. Photochemical Electron-Transfer Reactions with a Catalytic Sensitizer 1068

Photochemical Reactions as Key Steps in Organic Synthesis

Natural products to drugs: natural product derived compounds in clinical trials

Attempted cyanation of a diazonium salt derived from 2,4-difluoro-6-nitroaniline gives 5-fluoro-3-nitro-1,2-benzoquinone 2-diazide‡ in good yield by selective nucleophilic substitution of the 2-fluoride group by hydroxide, instead of the desired 2-amino-4,6-difluorobenzonitrile, which can be obtained by the reaction of 2,4,6-trifluorobenzonitrile with ammonia.

On the Synthesis of 2-Amino-4,6-difluorobenzonitrile: Highly Selective Formation of 5-Fluoro-3-nitro-1,2-benzoquinone 2-Diazide in the Attempted Sandmeyer Cyanation of 2,4-Difluoro-6-nitrobenzenediazonium Cation†

http://diposit.ub.edu/dspace/bitstream/2445/164843/1/653816.pdf

Synthesis of Polycycles by Single or Double Domino Nucleophilic Substitution/Diels–Alder Reaction

Lanthanide NMR shift reagents and stereochemical assignments : Stereochemistry in the reduction of 6-dicyanomethylidene and 6-(1-cyanoethylidene) derivatives of the cis-8a-methyl-1-decalone

New Applications of Dimethyl Pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate in the Synthesis of Polycyclic Compounds

Ozonizations of several 7-isopropylidenenorbornane-2,3-dicarboximides (2, 10) yield 7,7-dihydroxynorbornane-2,3-dicarboximides (3, 11) and/or 7-oxonorbornane-2,3-dicarboxi-mides (4, 12). Dehydration of the dihydroxy derivatives to the corresponding carbonyl compounds can be carried out by reaction with P2O5 in an aprotic solvent. Reaction of hydrates 3 with methanol gives mixtures of the stereoisomeric hemiacetals 13 and 14, whereas reaction with other nucleophiles give only the stereoisomer derived from attack by the less hindered carbonyl face. Thus NaBH4 or Al(iPRO)3 reduction of 3 or 4 yields alcohols 15 and LiAlH4 reduction of 3 or 4 amino alcohols 16. Reaction of 4b with phenylmagnesium bromide gives alcohol 22 and a direaction product (rac-26) that easily dehydrates to a tetracyclic compound (rac-30). Reductive aminations of 3 or 4 lead to amines 19 directly or via imines rac-20 and amines 23. LiAIH4 reduction of amine 23b affords tricyclic compounds (rac-27) and (rac-28). The last one was converted to diamine 24 by reduction with NaBH3CN. Similarly, amine 21 was converted into diamine 25, partially via aminal 29 as intermediate. The structures of compounds 3b, 19a, rac-27, and rac-30 have been established by X-ray diffraction analysis.

Synthesis and Reactions of 7‐Oxonorbornane‐2,3‐dicarboximides

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