180 Results Found
  • Solid Form Informatics for pharmaceuticals and agrochemicals: Knowledge-based substance development and risk assessment.

    ​In this white paper we introduce a knowledge based approach to improving effectiveness, quality and risk assessment in the development of solid formulations of drugs, agrochemicals and molecular materials.

    Last Modified: 14/02/2012 PDF

  • Comparison of docking packages: performance against the Astex Diverse Set

    In this study we identify which GOLD scoring function performs best for pose prediction and compare GOLD’s performance against other docking packages.

    Last Modified: 14/02/2012 PDF

  • GOLD scoring function performance against the DUD decoy/active set

    ​In this study we identify which scoring function performs best overall for Virtual Screening applications, and which may be best applied to certain target classes.

    Last Modified: 14/02/2012 PDF

  • Scaffold-hopping and fragment-linking using the Cambridge Structural Database

    ​In this study we illustrate use of the Cambridge Structural Database to provide ideas for novel scaffolds giving an active inhibitor of known binding mode. Also, we identify good linkers between two fragments binding in different parts of the active site.

    Last Modified: 14/02/2012 PDF

  • Deriving a receptor based QSAR model using docking data

    The objective of the study is to demonstrate the utility of using GOLD-derived 3D-parameters along with other external 2D-data to illuminate a quantitative understanding of the SAR of a series of potent serine protease inhibitors. It also serves to highlight the ease with which these various data can be handled and displayed in the fully integrated piece of software, GoldMine.

    Last Modified: 14/02/2012 PDF

  • Validation of Docking Poses via Interaction Motif Searching

    Given a set of docking poses for a single ligand can we separate correct poses from high scoring but incorrect poses by comparing protein-ligand interaction motifs?

    Last Modified: 14/02/2012 PDF

  • Validating protein-bound metals

    ​We compare the structure of a protein-bound metal and its coordination shell, with similar coordination structures in the CSD. This analysis may be useful in identifying errors in metal assignment or in coordination geometry in X-Ray derived protein models.

    Last Modified: 14/02/2012 PDF

  • Designing a New Multi-Component API Form Based on a Known Structure

    This use case addresses the topic of how to design new multi-component, crystalline forms of an API purely based on the knowledge of one or more existing forms. The production of new multi-component forms will allow the physico-chemical properties of the solid to be modified (e.g. solubility, crystal habit and stability) without changing the biological efficacy of the API compound. If an isostructural series of API forms can be generated in this way, then tuning of physical properties may even be feasible.

    Last Modified: 14/02/2012 PDF

  • Exploring symmetry related bias in conformational data from the CSD

    ​One frequently presented argument against using small molecule crystal structure data in conformer generation is that the close packing observed within crystal structures can significantly bias the observed conformations away from gas phase norms. We explore some well known cases where symmetry effects bias the distribution of conformational geometric information and to find the conditions that lead to this bias.

    Last Modified: 14/02/2012 PDF

  • Polymorphism risk assessment

    ​Assessing the likelihood of polymorphism through hydrogen bond capabilities.

    Last Modified: 14/02/2012 PDF